(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one

C23H27ClO3 — CID 57084919

IUPAC(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C23H27ClO3/c1-12-13(2)22(5)17-6-8-21(4)16(7-9-23(21,27)14(3)25)15(17)10-19(24)18(22)11-20(12)26/h10-11,15-17,27H,1-2,6-9H2,3-5H3/t15-,16-,17-,21-,22+,23-/m0/s1
InChIKeyWPVZAXNHTHKCBP-BZMASMNQSA-N
MW386.92 g/mol
LogP4.51
Rot. Bonds1

About (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one (PubChem CID 57084919) has the molecular formula C23H27ClO3 and a molecular weight of 386.92 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
PubChem CID57084919
Molecular FormulaC23H27ClO3
Molecular Weight386.92 g/mol
Exact Mass386.16
IUPAC Name(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
SMILESC=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O
InChIInChI=1S/C23H27ClO3/c1-12-13(2)22(5)17-6-8-21(4)16(7-9-23(21,27)14(3)25)15(17)10-19(24)18(22)11-20(12)26/h10-11,15-17,27H,1-2,6-9H2,3-5H3/t15-,16-,17-,21-,22+,23-/m0/s1
InChIKeyWPVZAXNHTHKCBP-BZMASMNQSA-N
XLogP4.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.92
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

[(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] 4-bromobutanoate
CID 88791073
1-[(2S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-methylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]ethanone
CID 58233822
(1S,2R,3S,5S,11S,12R,15R,16R)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 154723823
(2S,3R,5R,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 126963365
[(8R,9S,10S,13S,14S,17R)-17-acetyl-17-acetyloxy-6-chloro-10,13-dimethyl-1,2-dimethylidene-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-15-yl] 2-(diethylamino)acetate;hydrochloride
CID 88748643
(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-deuteriooxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 138402776
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 70018719
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,4,5,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70233167
(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 70601743
[2-[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloro-15-hydroxy-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl]-2-oxoethyl] acetate
CID 56633654
(8S,9R,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11871384
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 11872534

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one (CID 57084919) is (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one is C=C1C(=C)[C@@]2(C)C(=CC1=O)C(Cl)=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(C)=O.
What is the InChIKey of (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one?
The InChIKey is WPVZAXNHTHKCBP-BZMASMNQSA-N. The full InChI is InChI=1S/C23H27ClO3/c1-12-13(2)22(5)17-6-8-21(4)16(7-9-23(21,27)14(3)25)15(17)10-19(24)18(22)11-20(12)26/h10-11,15-17,27H,1-2,6-9H2,3-5H3/t15-,16-,17-,21-,22+,23-/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one has a molecular weight of 386.92 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-1,2-dimethylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57084919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).