(2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-16-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Basic information
- CAS
101365-06-4- Standard SMILES
CO[C@@H]1C=C2[C@H](CCC(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@@]2(C)CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)[C@H](O)C[C@@]3(C)C12- InChIKey
AKDNVAKNWZMAKY-NXWIFMENSA-N- Molecular formula
- C36H60O7
- Average molar mass
- 604.9 g/mol
- Monoisotopic mass
- 604.43390425
Names & identifiers
- Preferred name
- (2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-16-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
- IUPAC
- (2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-16-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
Names & synonyms
Hebevinoside IV101365-06-4DTXSID90906082(2S,3R,4S,5R)-2-[[(7R,9R,10R,13R,14S,16R,17R)-16-hydroxy-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol(4R,7R,8xi)-16alpha-Hydroxy-7-methoxy-9beta,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl beta-D-xylopyranoside16-Hydroxy-7-methoxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl pentopyranosidebeta-D-Xylopyranoside, (3beta,7beta,9beta,10alpha,16beta)-16- hydroxy-7-methoxy-9-methyl-19-norlanosta-5,24-dien-3-yl
Database identifiers
- CAS
101365-06-4- PubChem CID
- 180964
- DTXSID
DTXSID90906082
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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