(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one

C21H22O — CID 135005249

IUPAC(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)=C1CC[C@@]2(C)CC(=O)c3c(ccc4ccccc34)[C@@H]12
InChIInChI=1S/C21H22O/c1-13(2)15-10-11-21(3)12-18(22)19-16-7-5-4-6-14(16)8-9-17(19)20(15)21/h4-9,20H,10-12H2,1-3H3/t20-,21+/m1/s1
InChIKeySTQGLYJXGAOVEE-RTWAWAEBSA-N
MW290.41 g/mol
LogP5.65
Rot. Bonds

About (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one

(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one (PubChem CID 135005249) has the molecular formula C21H22O and a molecular weight of 290.41 g/mol. Its IUPAC name is (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one
PubChem CID135005249
Molecular FormulaC21H22O
Molecular Weight290.41 g/mol
Exact Mass290.17
IUPAC Name(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)=C1CC[C@@]2(C)CC(=O)c3c(ccc4ccccc34)[C@@H]12
InChIInChI=1S/C21H22O/c1-13(2)15-10-11-21(3)12-18(22)19-16-7-5-4-6-14(16)8-9-17(19)20(15)21/h4-9,20H,10-12H2,1-3H3/t20-,21+/m1/s1
InChIKeySTQGLYJXGAOVEE-RTWAWAEBSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one with MolForge

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Related Compounds

(3R)-3-methyl-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 163151559
(3S)-3-methoxy-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 139122410
13-methylspiro[12,14,15,17-tetrahydro-11H-cyclopenta[a]phenanthrene-16,2'-cyclobutane]-1'-one
CID 606472
2,2-dimethyl-6-naphthalen-1-yl-1,3,5,6-tetrahydrobenzo[k]phenanthridin-4-one
CID 23880797
1-[(13S,14R,17S)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 22808921
6a,7,8,9,10,10a-hexahydro-6H-chrysen-5-one
CID 91491967
3-(4-aminophenyl)-2,3-dihydrocyclopenta[a]naphthalen-1-one
CID 89233024
(5R)-5-(2-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
CID 1041917
4-naphthalen-1-yl-2,3-dihydrocyclopenta[b]naphthalen-1-one
CID 134969765
3H-cyclopenta[a]naphthalene-1,2-dione
CID 67055632
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
1-ethyl-1H-chrysene-2,4-dione
CID 174531865

Frequently Asked Questions

What is the IUPAC name of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one (CID 135005249) is (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one is CC(C)=C1CC[C@@]2(C)CC(=O)c3c(ccc4ccccc34)[C@@H]12.
What is the InChIKey of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is STQGLYJXGAOVEE-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H22O/c1-13(2)15-10-11-21(3)12-18(22)19-16-7-5-4-6-14(16)8-9-17(19)20(15)21/h4-9,20H,10-12H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one?
(13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 290.41 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R)-13-methyl-15-propan-2-ylidene-12,14,16,17-tetrahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 135005249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).