[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
PubChem CID
163062676
Structure
Molecular Formula
Molecular Weight
817.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2022-04-13
- Modify:2025-01-18
Description
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate has been reported in Streptomyces rochei with data available.
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too many undefined stereo centers
[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C42H72O15/c1-16-20(2)33-23(5)35(53-28(10)43)25(7)37(46)41(12,48)18-21(3)34(57-40-32(45)30(49-14)17-22(4)51-40)24(6)36(26(8)39(47)56-33)55-31-19-42(13,50-15)38(27(9)52-31)54-29(11)44/h20-27,30-36,38,40,45,48H,16-19H2,1-15H3/t20-,21-,22?,23-,24+,25+,26+,27?,30?,31?,32?,33+,34-,35-,36-,38?,40?,41-,42?/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CXXKZMVJSGYTIN-FGJDRFTPSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC[C@H](C)[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@](C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)OC(=O)C)(C)OC)C)OC3C(C(CC(O3)C)OC)O)C)(C)O)C)OC(=O)C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C42H72O15
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
817.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
15
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
816.48712159 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
816.48712159 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
192 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
57
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1360
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
11
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
8
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 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetatehttps://www.wikidata.org/wiki/Q104972176LOTUS Treehttps://lotus.naturalproducts.net/
- Wikidata[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetatehttps://www.wikidata.org/wiki/Q104972176
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS