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

C27H40N2O2 — CID 134175066

IUPAC(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O2/c1-26(31)12-8-20-19(16-26)4-5-22-21(20)9-13-27(2)23(22)6-7-24(27)25(30)29(3)17-18-10-14-28-15-11-18/h10-11,14-15,19-24,31H,4-9,12-13,16-17H2,1-3H3/t19-,20+,21-,22-,23+,24-,26-,27+/m1/s1
InChIKeyKBDJIRMICKKHOS-YTKMTPDTSA-N
MW424.63 g/mol
LogP5.06
Rot. Bonds3

About (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 134175066) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
PubChem CID134175066
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
SMILESCN(Cc1ccncc1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O2/c1-26(31)12-8-20-19(16-26)4-5-22-21(20)9-13-27(2)23(22)6-7-24(27)25(30)29(3)17-18-10-14-28-15-11-18/h10-11,14-15,19-24,31H,4-9,12-13,16-17H2,1-3H3/t19-,20+,21-,22-,23+,24-,26-,27+/m1/s1
InChIKeyKBDJIRMICKKHOS-YTKMTPDTSA-N
XLogP5.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

1-(3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazin-2-ylethanone
CID 123786211
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyridin-2-ylethanone
CID 86296844
1-[(3R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 162747360
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 71553423
2-bromo-1-[(3R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 147631319
1-[(3R,5S,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-3-yl)ethanone
CID 175637660
(4-chlorophenyl)-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 121370965
2-cyclohexyl-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158528530
azepan-1-yl-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanone
CID 134175075
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86293134
2-[(3R,5R,8R,10S,13R,17R)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 146659376

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide (CID 134175066) is (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide is CN(Cc1ccncc1)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is KBDJIRMICKKHOS-YTKMTPDTSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-26(31)12-8-20-19(16-26)4-5-22-21(20)9-13-27(2)23(22)6-7-24(27)25(30)29(3)17-18-10-14-28-15-11-18/h10-11,14-15,19-24,31H,4-9,12-13,16-17H2,1-3H3/t19-,20+,21-,22-,23+,24-,26-,27+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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 424.63 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-N,3,13-trimethyl-N-(pyridin-4-ylmethyl)-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 134175066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).