(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C19H26O2 — CID 124910219

IUPAC(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC3=C(CC[C@]4(C)C(=O)CC[C@H]34)[C@H]1CCC(=O)C2
InChIInChI=1S/C19H26O2/c1-18-9-7-14-13(15(18)4-3-12(20)11-18)8-10-19(2)16(14)5-6-17(19)21/h15-16H,3-11H2,1-2H3/t15-,16-,18-,19+/m1/s1
InChIKeyNIKIBLCPJVVZHP-RWQQGDIJSA-N
MW286.41 g/mol
LogP4.23
Rot. Bonds

About (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 124910219) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID124910219
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CCC3=C(CC[C@]4(C)C(=O)CC[C@H]34)[C@H]1CCC(=O)C2
InChIInChI=1S/C19H26O2/c1-18-9-7-14-13(15(18)4-3-12(20)11-18)8-10-19(2)16(14)5-6-17(19)21/h15-16H,3-11H2,1-2H3/t15-,16-,18-,19+/m1/s1
InChIKeyNIKIBLCPJVVZHP-RWQQGDIJSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(5R,10R,13R,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11869195
(6aS)-6a-methyl-1,2,4,5,6,8,9,9a-octahydrocyclopenta[f]quinoline-3,7-dione
CID 10536868
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
3-cyclohexyl-3-methylcyclopentan-1-one
CID 116538592
(6aR,9aS)-3-ethyl-6a-methyl-1,2,3,5,6,8,9,9a-octahydrocyclopenta[f]chromen-7-one
CID 22794202
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(2R,4aS)-2,4a-dimethyl-2,3,4,6,7,7a-hexahydrocyclopenta[b]pyran-5-one
CID 143295231
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
16-hydroxy-5,13-dimethyl-1,2,4,6,7,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156857151
(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

Frequently Asked Questions

What is the IUPAC name of (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 124910219) is (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@]12CCC3=C(CC[C@]4(C)C(=O)CC[C@H]34)[C@H]1CCC(=O)C2.
What is the InChIKey of (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is NIKIBLCPJVVZHP-RWQQGDIJSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-9-7-14-13(15(18)4-3-12(20)11-18)8-10-19(2)16(14)5-6-17(19)21/h15-16H,3-11H2,1-2H3/t15-,16-,18-,19+/m1/s1.
What are the key properties of (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 286.41 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10S,13S,14R)-5,13-dimethyl-2,4,6,7,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 124910219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).