(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol

C21H35ClO — CID 57265015

IUPAC(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC(O)C[C@@]43C)[C@@H]1CC[C@@H]2CCCl
InChIInChI=1S/C21H35ClO/c1-20-11-9-19-17(18(20)8-5-15(20)10-12-22)7-4-14-3-6-16(23)13-21(14,19)2/h14-19,23H,3-13H2,1-2H3/t14?,15-,16?,17+,18+,19+,20-,21+/m1/s1
InChIKeyWBEGUMBZHVXBHD-LJEUJQQESA-N
MW338.96 g/mol
LogP5.64
Rot. Bonds2

About (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol

(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 57265015) has the molecular formula C21H35ClO and a molecular weight of 338.96 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
PubChem CID57265015
Molecular FormulaC21H35ClO
Molecular Weight338.96 g/mol
Exact Mass338.24
IUPAC Name(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESC[C@]12CC[C@H]3[C@@H](CCC4CCC(O)C[C@@]43C)[C@@H]1CC[C@@H]2CCCl
InChIInChI=1S/C21H35ClO/c1-20-11-9-19-17(18(20)8-5-15(20)10-12-22)7-4-14-3-6-16(23)13-21(14,19)2/h14-19,23H,3-13H2,1-2H3/t14?,15-,16?,17+,18+,19+,20-,21+/m1/s1
InChIKeyWBEGUMBZHVXBHD-LJEUJQQESA-N
XLogP5.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57274576
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
ethane;15-(4-hydroxypentyl)-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 145230724
(2S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 12724561
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
(3S,5S,8S,9S,10S,13R,14S,17S)-17-ethyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 68519842
(5S,8S,9S,10S,13R,14S,17S)-17-(2-bromoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140981764
(8S,9S,10S,13R,14S,17R)-17-(2-iodoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54200589
(3S,8S,13R,17S)-17-[3-(4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170095991

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The IUPAC name of (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 57265015) is (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol.
What is the SMILES notation for (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The canonical SMILES for (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol is C[C@]12CC[C@H]3[C@@H](CCC4CCC(O)C[C@@]43C)[C@@H]1CC[C@@H]2CCCl.
What is the InChIKey of (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The InChIKey is WBEGUMBZHVXBHD-LJEUJQQESA-N. The full InChI is InChI=1S/C21H35ClO/c1-20-11-9-19-17(18(20)8-5-15(20)10-12-22)7-4-14-3-6-16(23)13-21(14,19)2/h14-19,23H,3-13H2,1-2H3/t14?,15-,16?,17+,18+,19+,20-,21+/m1/s1.
What are the key properties of (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol?
(8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 338.96 g/mol, XLogP of 5.64, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S,17R)-17-(2-chloroethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 57265015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).