(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C18H24O — CID 140967309

IUPAC(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2
InChIInChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h8,11,14,16-17H,2-7,9-10H2,1H3/t14-,16+,17-,18-/m0/s1
InChIKeyUDGHERQRWCEJIR-RANZSIQMSA-N
MW256.39 g/mol
LogP4.44
Rot. Bonds

About (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 140967309) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID140967309
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC=C3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2
InChIInChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h8,11,14,16-17H,2-7,9-10H2,1H3/t14-,16+,17-,18-/m0/s1
InChIKeyUDGHERQRWCEJIR-RANZSIQMSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,4bS,8aS)-8a-methyl-3,4,4a,4b,5,6,7,8,9,10-decahydrophenanthren-2-one
CID 134905384
(7R,8R,9S,10R,13S,14S)-13-methyl-7-(1,1,2,2,2-pentafluoroethyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162045536
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(10R,13S,17Z)-17-ethylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59958333
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(1aR,6aR)-1,1-dimethyl-1a,1b,2,3,6,6a-hexahydrocyclopropa[a]inden-4-one
CID 130297517
2-methyl-2,3,4,7,8,8a-hexahydronaphthalene-1,6-dione
CID 67459403
(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174882868
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8S,10S,13S,14S)-10,13-dimethyl-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 23599707

Frequently Asked Questions

What is the IUPAC name of (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 140967309) is (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CC=C3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2.
What is the InChIKey of (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UDGHERQRWCEJIR-RANZSIQMSA-N. The full InChI is InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h8,11,14,16-17H,2-7,9-10H2,1H3/t14-,16+,17-,18-/m0/s1.
What are the key properties of (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 256.39 g/mol, XLogP of 4.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10S,13S,14S)-13-methyl-2,6,7,8,10,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 140967309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).