An official website of the United States government

[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate

PubChem CID
154496226
Structure
[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate_small.png
[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate_3D_Structure.png
Molecular Formula
Molecular Weight
636.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2020-08-14
  • Modify:
    2025-01-18
Description
[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate has been reported in Taxus cuspidata with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(43-18(5)36)28-31(10,23(41-16(3)34)12-24(42-17(4)35)32(28)13-39-32)29(45-20(7)38)27(44-19(6)37)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27+,28+,29-,31-,32+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

NHMSEMKTDAYSGW-QOZDAIMOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=C2[C@H]([C@@H]([C@]3([C@@H](C[C@H]([C@@]4([C@@H]3[C@@H]([C@@H](C2(C)C)C[C@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H44O13
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Wikidata

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
636.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
636.27819145 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
636.27819145 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
170 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1320
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

6.4 Chemical-Gene Co-Occurrences in Patents

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 LOTUS Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. LOTUS - the natural products occurrence database
    LICENSE
    The code for LOTUS is released under the GNU General Public License v3.0.
    https://lotus.nprod.net/
    [(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
    https://www.wikidata.org/wiki/Q115785602
  2. Wikidata
    [(1'R,2R,2'R,3'S,5'R,7'R,8'R,9'R,10'R,13'R)-2',5',7',9',10'-pentaacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
    https://www.wikidata.org/wiki/Q115785602
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS