(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one

C19H30O3 — CID 92967357

IUPAC(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,18-,19+/m0/s1
InChIKeySZKJPNYYJWKGMH-COXZCFCISA-N
MW306.45 g/mol
LogP3.69
Rot. Bonds

About (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one

(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one (PubChem CID 92967357) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one.

Molecular Properties

Compound Name(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
PubChem CID92967357
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,18-,19+/m0/s1
InChIKeySZKJPNYYJWKGMH-COXZCFCISA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one with MolForge

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Related Compounds

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(3S,5R,8S,9R,10S,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
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
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(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 53481634

Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one?
The IUPAC name of (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one (CID 92967357) is (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one.
What is the SMILES notation for (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one?
The canonical SMILES for (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one is C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]3CCC(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one?
The InChIKey is SZKJPNYYJWKGMH-COXZCFCISA-N. The full InChI is InChI=1S/C19H30O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15-,16+,18-,19+/m0/s1.
What are the key properties of (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one?
(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one has a molecular weight of 306.45 g/mol, XLogP of 3.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one is sourced from PubChem (CID 92967357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).