Marthasterone
Basic information
- CAS
36564-29-1- Standard SMILES
CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C- InChIKey
JMTGPYQQNHOZAL-GNGILNPGSA-N- Molecular formula
- C27H42O3
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.3133952
Overview
principal aglycone from saponins of starfish, Marthasterias glacialis; structure
Names & identifiers
- Preferred name
- Marthasterone
- IUPAC
- (6R)-6-[(3S,5S,6S,8S,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one
- English name
- marthasterone
- Molecular formula
- C27H42O3
- Molecular weight
- 414.62058
Names & synonyms
Marthasterone36564-29-1RefChem:1559273-beta,6 alpha-dihydroxy-5 alpha-cholesta-9(11),24-dien-23-one(3 beta,5 alpha,6 alpha)-3,6-dihydroxy-cholesta-9(11),24-dien-23-one3beta,6alpha-dihydroxy-5alpha-cholesta-9(11),24-dien-23-one(6R)-6-[(3S,5S,6S,8S,10S,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-oneSCHEMBL26642768DTXSID609578493-beta,6alpha-Dihydroxy-5alpha-cholesta-9(11),24-dien-23-oneLMST01010346DB-223234
Show more names
3β,6α-Dihydroxy-5α-cholesta-9(11),24-dien-23-one3β,6α-Dihydroxy-5α-cholesta-9(11),24-diene-23-one
3,6-Dihydroxycholesta-9(11),24-dien-23-one(3beta,5alpha,6alpha)-3,6-Dihydroxy-cholesta-9(11),24-dien-23-one
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 747
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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