Agn-PC-03DM82
Basic information
- CAS
107204-06-8- Standard SMILES
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O- InChIKey
AYDKOFQQBHRXEW-UHFFFAOYSA-N- Molecular formula
- C30H50O5
- Average molar mass
- 490.7 g/mol
- Monoisotopic mass
- 490.36582469
Overview
See also: Theasapogenol B (annotation moved to).
Names & identifiers
- Preferred name
- Agn-PC-03DM82
- IUPAC
- 4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrol
Names & synonyms
AGN-PC-03DM82107204-06-8DTXSID80331102RefChem:1076222DTXCID902821964a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,10-tetrolAescinidinAcutangenol BBarrigenol R2Olean-12-ene-3,16,21,22,28-pentol22-O-Acetyl-21-O-(4'-O-angeloyl)-beta-d-fucopyranosyl theasapogenol B16.beta.-Deuterobarringtogenol C
Show more names
AYDKOFQQBHRXEW-UHFFFAOYSA-NOlean-12-ene-3,16,21,22,28-pentol, (3.beta.,16.alpha.,21.beta.,22.alpha.)-BARRINGTOGENOL C, 16 BETANSC366740NSC-366740PD118553Olean-12-ene-3,16,21,22,28-pentol #Olean-12-ene-3.beta.,16.alpha.,21.beta.,22.alpha.,28-pentol
Database identifiers
- CAS
107204-06-8、13844-01-4- PubChem CID
- 435277
- DTXSID
DTXSID80331102
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 910
Experimental & physicochemical properties
Melting Point302 - 308 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Related reactions
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Compound notes
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