Basic information
- CAS
1338922-39-6- Standard SMILES
CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C- InChIKey
VGCPCEYHYXKGCA-ZMTMDZEFSA-N- Molecular formula
- C30H48O2
- Average molar mass
- 440.7 g/mol
- Monoisotopic mass
- 440.36543077
Overview
Rubiyunnanol A is a diol and a pentacyclic triterpenoid. It has a role as a metabolite, an antineoplastic agent and a plant metabolite.
Names & identifiers
- Preferred name
- Rubiyunnanol A
- IUPAC
- (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol
Names & synonyms
rubiyunnanol ACHEBI:695013beta,19alpha-dihydroxyarbor-7,9(11)-diene(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-1,9-diol(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-1H-cyclopenta(a)chrysene-1,9-diol(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta(a)chrysene-1,9-diol(1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diolRefChem:1802123b,19a-Dihydroxyarbor-7,9(11)-dieneCHEMBL1835872DTXSID6011301331338922-39-6
Show more names
Q27137840Aa(2)-Neo-26,28-dinorgammacera-7,9(11)-diene-3,19-diol, 13,17-dimethyl-, (3I(2),19I+/-,21I(2))-
Properties
Computed structural properties
- XLogP
- 7.1
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 866
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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