(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C21H26Cl2O2 — CID 13243735

IUPAC(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C[C@H](Cl)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#CCl
InChIInChI=1S/C21H26Cl2O2/c1-2-20-12-18(23)19-15-6-4-14(24)11-13(15)3-5-16(19)17(20)7-8-21(20,25)9-10-22/h11,15-19,25H,2-8,12H2,1H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyIKRWSYOLGHOODN-SPKZCENISA-N
MW381.34 g/mol
LogP4.67
Rot. Bonds1

About (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 13243735) has the molecular formula C21H26Cl2O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID13243735
Molecular FormulaC21H26Cl2O2
Molecular Weight381.34 g/mol
Exact Mass380.13
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@]12C[C@H](Cl)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#CCl
InChIInChI=1S/C21H26Cl2O2/c1-2-20-12-18(23)19-15-6-4-14(24)11-13(15)3-5-16(19)17(20)7-8-21(20,25)9-10-22/h11,15-19,25H,2-8,12H2,1H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1
InChIKeyIKRWSYOLGHOODN-SPKZCENISA-N
XLogP4.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-13-ethyl-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-13-ethyl-17-hydroxy-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]ethynyl]-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102335618
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 12598305
(8R,9S,10R,13R,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6973662
[(8S,9S,10R,13S,14S,17S)-17-(2-chloroethynyl)-13-ethyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70563070
(8S,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;methane
CID 24821211
ethene;(17S)-13-ethyl-17-hydroxy-17-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142561507
(8R,9S,10R,14S,17R)-13-ethyl-17-hydroxy-17-propa-1,2-dienyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22794963
(8R,9S,10R,11S,13S,14S,17R)-17-ethynyl-17-hydroxy-11,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22803981
(8S,9S,10R,13S,14S,17S)-13,17-diethyl-17-hydroxy-11-methylidene-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 69277877
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
(1S,2R,5S,6R,14R,15S,16S)-2-ethynyl-2-hydroxypentacyclo[14.3.1.01,5.06,15.09,14]icos-9-en-11-one
CID 90674763
(8S,9S,10R,11S,13S,14S)-13-ethyl-11-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 15765686

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 13243735) is (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@]12C[C@H](Cl)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]2(O)C#CCl.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is IKRWSYOLGHOODN-SPKZCENISA-N. The full InChI is InChI=1S/C21H26Cl2O2/c1-2-20-12-18(23)19-15-6-4-14(24)11-13(15)3-5-16(19)17(20)7-8-21(20,25)9-10-22/h11,15-19,25H,2-8,12H2,1H3/t15-,16-,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 381.34 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17S)-11-chloro-17-(2-chloroethynyl)-13-ethyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 13243735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).