(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione

C18H18O3 — CID 100956547

IUPAC(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
SMILESC[C@]12CC[C@H]3C(=CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O
InChIInChI=1S/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2,4,6,11,14H,3,5,7-9H2,1H3/t11-,14+,18+/m1/s1
InChIKeyXQBCFXCLYSJNHZ-VZSAFFHGSA-N
MW282.34 g/mol
LogP2.72
Rot. Bonds

About (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione

(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione (PubChem CID 100956547) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione.

Molecular Properties

Compound Name(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
PubChem CID100956547
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
SMILESC[C@]12CC[C@H]3C(=CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O
InChIInChI=1S/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2,4,6,11,14H,3,5,7-9H2,1H3/t11-,14+,18+/m1/s1
InChIKeyXQBCFXCLYSJNHZ-VZSAFFHGSA-N
XLogP2.72
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,9S,13S,14S)-3-hydroxy-13-methyl-2,3,4,6,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 23387676
3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91744374
bis((9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one);bis((8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one)
CID 173299598
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(3aR,7aR)-7a-methyl-4-methylidene-3,3a,6,7-tetrahydro-2H-indene-1,5-dione
CID 130992542
(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
(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
disodium;(9R,10R,13S,14S)-3-hydroxy-13-methyl-10,11,12,14,15,16-hexahydro-9H-cyclopenta[a]phenanthren-17-one;sulfate
CID 172797758
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(1S,5S,13R)-5-methyltetracyclo[11.4.1.02,10.05,9]octadec-16-ene-6,15-dione
CID 11673656
(8R,9S,13S,14S)-1-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione
CID 22211774
CID 58356492
CID 58356492

Frequently Asked Questions

What is the IUPAC name of (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The IUPAC name of (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione (CID 100956547) is (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione.
What is the SMILES notation for (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The canonical SMILES for (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione is C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=O)C4=O)[C@@H]1CCC2=O.
What is the InChIKey of (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
The InChIKey is XQBCFXCLYSJNHZ-VZSAFFHGSA-N. The full InChI is InChI=1S/C18H18O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h2,4,6,11,14H,3,5,7-9H2,1H3/t11-,14+,18+/m1/s1.
What are the key properties of (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione?
(9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione has a molecular weight of 282.34 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,13S,14S)-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,4,17-trione is sourced from PubChem (CID 100956547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).