(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C21H30O — CID 67122222

IUPAC(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O/c1-14-5-6-17-19(14,2)12-9-18-20(3)11-8-16(22)13-15(20)7-10-21(17,18)4/h13,17-18H,1,5-12H2,2-4H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyLXKKMNSESPADHW-XKRYSZRTSA-N
MW298.47 g/mol
LogP5.46
Rot. Bonds

About (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67122222) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67122222
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O/c1-14-5-6-17-19(14,2)12-9-18-20(3)11-8-16(22)13-15(20)7-10-21(17,18)4/h13,17-18H,1,5-12H2,2-4H3/t17-,18-,19-,20+,21+/m1/s1
InChIKeyLXKKMNSESPADHW-XKRYSZRTSA-N
XLogP5.46
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 ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,11S,13S,14S)-11-hydroxy-8,10,13-trimethyl-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 154270567
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(4aR,5R)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 12704992
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250
[(8R,9S,10R,13S,14S,17S)-8,10,13-trimethyl-3-oxo-2,6,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170749952
1-azido-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 85106774
(1R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-1-carbonitrile
CID 10419691
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
CID 11900315
methyl 3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70029386
methyl 3-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-7-methylidene-3-oxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 70029383
(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl) acetate
CID 13033871
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 67122222) is (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C=C1CC[C@H]2[C@]3(C)CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LXKKMNSESPADHW-XKRYSZRTSA-N. The full InChI is InChI=1S/C21H30O/c1-14-5-6-17-19(14,2)12-9-18-20(3)11-8-16(22)13-15(20)7-10-21(17,18)4/h13,17-18H,1,5-12H2,2-4H3/t17-,18-,19-,20+,21+/m1/s1.
What are the key properties of (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 298.47 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67122222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).