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

C21H34ClNO2 — CID 124898683

IUPAC2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](NC(=O)CCl)CC[C@@H]12
InChIInChI=1S/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14-,15-,16-,17+,18+,20-,21-/m0/s1
InChIKeyHJBLTJMKWABGPD-DUZKCHJRSA-N
MW367.96 g/mol
LogP4.11
Rot. Bonds2

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

2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide (PubChem CID 124898683) has the molecular formula C21H34ClNO2 and a molecular weight of 367.96 g/mol. Its IUPAC name is 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
PubChem CID124898683
Molecular FormulaC21H34ClNO2
Molecular Weight367.96 g/mol
Exact Mass367.23
IUPAC Name2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](NC(=O)CCl)CC[C@@H]12
InChIInChI=1S/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14-,15-,16-,17+,18+,20-,21-/m0/s1
InChIKeyHJBLTJMKWABGPD-DUZKCHJRSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide 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

N-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 67088447
2-(diethylamino)-N-[(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide;hydrochloride
CID 24832193
N-[(3S,5S,8S,9S,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-morpholin-4-ylacetamide
CID 11874443
2-chloro-1-[(3R,5S,8S,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 125029051
(3R,5S,8S,9S,10S,13S,14R,17R)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11875208
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 69000812
(3R,5S,8S,9R,10S,13S,14S,17S)-17-(2-hydroxyethylamino)-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 124898411
(3R,5S,8S,9R,10S,13S,14S,17R)-17-(2-aminoethylamino)-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 124904633
(3S,5S,8S,9S,10S,13S,14R,17S)-17-(2-aminoethylamino)-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 11875498
N-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]formamide
CID 14056202
2-benzylsulfanyl-N-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide
CID 124921342
(3S,5S,8R,9S,10S,13S,14S,17S)-17-bromo-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 102179681

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide?
The IUPAC name of 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide (CID 124898683) is 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](NC(=O)CCl)CC[C@@H]12.
What is the InChIKey of 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide?
The InChIKey is HJBLTJMKWABGPD-DUZKCHJRSA-N. The full InChI is InChI=1S/C21H34ClNO2/c1-20-9-7-14(24)11-13(20)3-4-15-16-5-6-18(23-19(25)12-22)21(16,2)10-8-17(15)20/h13-18,24H,3-12H2,1-2H3,(H,23,25)/t13-,14-,15-,16-,17+,18+,20-,21-/m0/s1.
What are the key properties of 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide?
2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide has a molecular weight of 367.96 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,5S,8R,9R,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetamide is sourced from PubChem (CID 124898683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).