3-beta,5,11-alpha,14,19-Pentahydroxy-5-beta-card-20(22)-enolide
PubChem CID
3032514
Structure
Molecular Formula
Synonyms
- Sarmentologenin [German]
- 6785-68-8
- 3-beta,5,11-alpha,14,19-Pentahydroxy-5-beta-card-20(22)-enolide
- 5-beta-CARD-20(22)-ENOLIDE, 3-beta,5,11-alpha,14,19-PENTAHYDROXY-
- DTXSID30987198
Molecular Weight
422.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-08-08
- Modify:2025-01-04
Chemical Structure Depiction
3-[(3S,5S,8R,9S,10R,11R,13R,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23?/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
MLPFCOJXAGAUJR-AWGOJDDQSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
C[C@]12C[C@H]([C@H]3[C@H](C1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H34O7
Computed by PubChem 2.2 (PubChem release 2024.11.20)
6785-68-8
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
422.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
422.23045342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
422.23045342 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
127Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
782
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
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
- ChemIDplus5-beta-Card-20(22)-enolide, 3-beta,5,11-alpha,14,19-pentahydroxy-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0006785688ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3,5,11,14,19-Pentahydroxycard-20(22)-enolidehttps://comptox.epa.gov/dashboard/DTXSID30987198
- Wikidata3,5,11,14,19-Pentahydroxycard-20(22)-enolidehttps://www.wikidata.org/wiki/Q82975397
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS