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2-[6-[6-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,10,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID
158228
Structure
2-[6-[6-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,10,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol_small.png
Molecular Formula
Synonyms
  • 82657-46-3
  • DTXSID401002831
  • 17-Hydroxy-12-methyl-16,22:22,26-diepoxy-18-norcholest-5-en-3-yl 6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)hexopyranoside
  • beta-D-Glucopyranoside, (3beta,25R)-17-hydroxyspirost-5-en-3-ylO-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-
Molecular Weight
1031.2 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-[6-[6-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,10,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too many undefined stereo centers

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[6-[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,10,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C51H82O21/c1-19-10-13-50(63-18-19)24(6)51(62)31(72-50)16-28-27-9-8-25-15-26(11-12-49(25,7)29(27)14-20(2)32(28)51)67-48-44(36(56)34(54)30(17-52)68-48)71-47-41(61)38(58)43(23(5)66-47)70-46-40(60)37(57)42(22(4)65-46)69-45-39(59)35(55)33(53)21(3)64-45/h8,19-24,26-48,52-62H,9-18H2,1-7H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

YKRQZFXQCWXNRR-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1CCC2(C(C3(C(O2)CC4C3C(CC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)C)OC2C(C(C(C(O2)C)O)O)O)O)O)O)O)C)C)O)C)OC1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C51H82O21
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

82657-46-3

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
1031.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
-0.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
21
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
1030.53485962 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
1030.53485962 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
315 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
72
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1930
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
32
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)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    17-Hydroxy-12-methyl-16,22:22,26-diepoxy-18-norcholest-5-en-3-yl 6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)hexopyranoside
    https://comptox.epa.gov/dashboard/DTXSID401002831
  3. Wikidata
    17-Hydroxy-12-methyl-16,22:22,26-diepoxy-18-norcholest-5-en-3-yl 6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->2)hexopyranoside
    https://www.wikidata.org/wiki/Q82997132
  4. PubChem
CONTENTS