(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C18H27ClO — CID 134354077

IUPAC(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1CCC1C2CC[C@]2(Cl)C(=O)CCC12
InChIInChI=1S/C18H27ClO/c1-17-10-3-2-4-12(17)5-6-13-14(17)9-11-18(19)15(13)7-8-16(18)20/h12-15H,2-11H2,1H3/t12?,13?,14?,15?,17-,18+/m0/s1
InChIKeySBTSUXILDFUWRR-MPGAVKBHSA-N
MW294.87 g/mol
LogP4.96
Rot. Bonds

About (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 134354077) has the molecular formula C18H27ClO and a molecular weight of 294.87 g/mol. Its IUPAC name is (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID134354077
Molecular FormulaC18H27ClO
Molecular Weight294.87 g/mol
Exact Mass294.18
IUPAC Name(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCCCC1CCC1C2CC[C@]2(Cl)C(=O)CCC12
InChIInChI=1S/C18H27ClO/c1-17-10-3-2-4-12(17)5-6-13-14(17)9-11-18(19)15(13)7-8-16(18)20/h12-15H,2-11H2,1H3/t12?,13?,14?,15?,17-,18+/m0/s1
InChIKeySBTSUXILDFUWRR-MPGAVKBHSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(8R,9S,10S,13S,14S)-13-(1-methoxyethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69133264
(4aS,4bR,6aR,10aS,10bS,12aS)-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102116901
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 18607928
(8R,9S,10S,13S,14R)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173292292
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
14-methylpentacyclo[11.8.0.02,10.05,10.014,19]henicosan-6-one
CID 142981632
(8R,9R,10S,13S,14S)-16-bromo-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 67650259
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 134354077) is (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1CCC1C2CC[C@]2(Cl)C(=O)CCC12.
What is the InChIKey of (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is SBTSUXILDFUWRR-MPGAVKBHSA-N. The full InChI is InChI=1S/C18H27ClO/c1-17-10-3-2-4-12(17)5-6-13-14(17)9-11-18(19)15(13)7-8-16(18)20/h12-15H,2-11H2,1H3/t12?,13?,14?,15?,17-,18+/m0/s1.
What are the key properties of (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 294.87 g/mol, XLogP of 4.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-13-chloro-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 134354077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).