(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one

C19H28O2 — CID 102131510

IUPAC(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O
InChIInChI=1S/C19H28O2/c1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h12-15,17,20H,3-10H2,1-2H3/t12-,13+,14-,15-,17-,19-/m0/s1
InChIKeyZEQCUONNFMPUHK-SOAYJNKUSA-N
MW288.43 g/mol
LogP3.88
Rot. Bonds

About (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one

(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one (PubChem CID 102131510) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one.

Molecular Properties

Compound Name(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one
PubChem CID102131510
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O
InChIInChI=1S/C19H28O2/c1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h12-15,17,20H,3-10H2,1-2H3/t12-,13+,14-,15-,17-,19-/m0/s1
InChIKeyZEQCUONNFMPUHK-SOAYJNKUSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one with MolForge

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Related Compounds

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CID 164643675
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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CID 11303
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
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CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S,8S,9R,10S,13S,14S,17E)-17-[(Z)-[(3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
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CID 20758703

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one?
The IUPAC name of (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one (CID 102131510) is (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one.
What is the SMILES notation for (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one?
The canonical SMILES for (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one is CC1=C2C[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O.
What is the InChIKey of (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one?
The InChIKey is ZEQCUONNFMPUHK-SOAYJNKUSA-N. The full InChI is InChI=1S/C19H28O2/c1-11-16-10-17-15(14(16)5-6-18(11)21)4-3-12-9-13(20)7-8-19(12,17)2/h12-15,17,20H,3-10H2,1-2H3/t12-,13+,14-,15-,17-,19-/m0/s1.
What are the key properties of (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one?
(3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one has a molecular weight of 288.43 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aR,6bS,11aS,11bS)-3-hydroxy-10,11b-dimethyl-2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluoren-9-one is sourced from PubChem (CID 102131510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).