(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

C28H38ClN3O3 — CID 166036301

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc4ncc(C#N)cc4Cl)CC[C@@H]32)C1
InChIInChI=1S/C28H38ClN3O3/c1-3-35-16-28(34)11-9-19-18(13-28)4-5-21-20(19)8-10-27(2)22(21)6-7-23(27)26(33)32-25-24(29)12-17(14-30)15-31-25/h12,15,18-23,34H,3-11,13,16H2,1-2H3,(H,31,32,33)/t18-,19+,20-,21-,22+,23-,27+,28-/m1/s1
InChIKeySPTMNZXYEKATDU-BWUGLJQISA-N
MW500.08 g/mol
LogP5.58
Rot. Bonds5

About (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 166036301) has the molecular formula C28H38ClN3O3 and a molecular weight of 500.08 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID166036301
Molecular FormulaC28H38ClN3O3
Molecular Weight500.08 g/mol
Exact Mass499.26
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc4ncc(C#N)cc4Cl)CC[C@@H]32)C1
InChIInChI=1S/C28H38ClN3O3/c1-3-35-16-28(34)11-9-19-18(13-28)4-5-21-20(19)8-10-27(2)22(21)6-7-23(27)26(33)32-25-24(29)12-17(14-30)15-31-25/h12,15,18-23,34H,3-11,13,16H2,1-2H3,(H,31,32,33)/t18-,19+,20-,21-,22+,23-,27+,28-/m1/s1
InChIKeySPTMNZXYEKATDU-BWUGLJQISA-N
XLogP5.58
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide 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

5-[2-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazine-2-carbonitrile
CID 167642256
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-N-(6-methylpyrazin-2-yl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 166036304
1-[2-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enyl]pyrazole-4-carbonitrile
CID 165102732
2-bromo-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86298221
(3R,5S,8S,9S,10S,13S,14S,17S)-N-(5-cyano-2-pyridinyl)-3-(ethoxymethyl)-10-ethyl-3-hydroxy-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 151127788
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155350027
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 158801033
3,4-dihydro-1H-isoquinolin-2-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175177
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-N-(6-methyl-2-pyridinyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 151351927
N-(2-cyanopyrimidin-4-yl)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 166909919
2-[(2S)-2-[(3R,5S,8R,9R,10S,13S,14S,17R)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]pyrazole-3-carbonitrile
CID 169292588
(3R,5R,8R,9R,10S,13S,14S,17S)-3-(ethoxymethyl)-17-(1-hydrazinylethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659392

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 166036301) is (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is CCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc4ncc(C#N)cc4Cl)CC[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is SPTMNZXYEKATDU-BWUGLJQISA-N. The full InChI is InChI=1S/C28H38ClN3O3/c1-3-35-16-28(34)11-9-19-18(13-28)4-5-21-20(19)8-10-27(2)22(21)6-7-23(27)26(33)32-25-24(29)12-17(14-30)15-31-25/h12,15,18-23,34H,3-11,13,16H2,1-2H3,(H,31,32,33)/t18-,19+,20-,21-,22+,23-,27+,28-/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
(3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 500.08 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-N-(3-chloro-5-cyano-2-pyridinyl)-3-(ethoxymethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 166036301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).