(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one

C21H30O — CID 10756529

IUPAC(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one
SMILESCC1=CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H30O/c1-14-4-7-18-17-6-5-15-12-16(22)8-11-21(15,3)19(17)9-10-20(18,2)13-14/h4,15,19H,5-13H2,1-3H3/t15-,19-,20+,21-/m0/s1
InChIKeyIOAAAVXGIYDDRP-KQLYMOGASA-N
MW298.47 g/mol
LogP5.61
Rot. Bonds

About (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one

(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one (PubChem CID 10756529) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one.

Molecular Properties

Compound Name(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one
PubChem CID10756529
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one
SMILESCC1=CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
InChIInChI=1S/C21H30O/c1-14-4-7-18-17-6-5-15-12-16(22)8-11-21(15,3)19(17)9-10-20(18,2)13-14/h4,15,19H,5-13H2,1-3H3/t15-,19-,20+,21-/m0/s1
InChIKeyIOAAAVXGIYDDRP-KQLYMOGASA-N
XLogP5.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one with MolForge

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Related Compounds

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CID 67830284
(5R,9R,10S,13S)-10,13-dimethyl-2,4,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 169433593
(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57066138
3-[(9R,10S,13R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262727
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
(5S,10R,13S,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868053
(5S,10S,13R,14S)-10-methyl-1,2,4,5,6,7,11,12,13,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11868052
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
(5S,8S,9R,10R,13S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 124916841
(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141366706
(10S,13R)-10,13-dimethyl-17-[(E,2R,5S,6R)-5,6,7-trimethyloct-3-en-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 58521556
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one?
The IUPAC name of (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one (CID 10756529) is (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one.
What is the SMILES notation for (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one?
The canonical SMILES for (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one is CC1=CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.
What is the InChIKey of (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one?
The InChIKey is IOAAAVXGIYDDRP-KQLYMOGASA-N. The full InChI is InChI=1S/C21H30O/c1-14-4-7-18-17-6-5-15-12-16(22)8-11-21(15,3)19(17)9-10-20(18,2)13-14/h4,15,19H,5-13H2,1-3H3/t15-,19-,20+,21-/m0/s1.
What are the key properties of (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one?
(4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one has a molecular weight of 298.47 g/mol, XLogP of 5.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,6aR,12aS)-4a,6a,8-trimethyl-3,4,4b,5,6,7,10,11,12,12a-decahydro-1H-chrysen-2-one is sourced from PubChem (CID 10756529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).