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

C37H63N3O — CID 176618661

IUPAC(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](NCCCCNCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H63N3O/c1-26(2)11-10-12-27(3)31-14-15-32-35-33(17-19-37(31,32)5)36(4)18-16-29(23-28(36)24-34(35)41)39-22-9-8-20-38-25-30-13-6-7-21-40-30/h6-7,13,21,26-29,31-35,38-39,41H,8-12,14-20,22-25H2,1-5H3/t27-,28-,29+,31+,32-,33-,34+,35-,36-,37+/m0/s1
InChIKeyODMNVVLBZUDAJI-LKDLIGRCSA-N
MW565.93 g/mol
LogP8.00
Rot. Bonds13

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

(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 176618661) has the molecular formula C37H63N3O and a molecular weight of 565.93 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
PubChem CID176618661
Molecular FormulaC37H63N3O
Molecular Weight565.93 g/mol
Exact Mass565.50
IUPAC Name(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](NCCCCNCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C37H63N3O/c1-26(2)11-10-12-27(3)31-14-15-32-35-33(17-19-37(31,32)5)36(4)18-16-29(23-28(36)24-34(35)41)39-22-9-8-20-38-25-30-13-6-7-21-40-30/h6-7,13,21,26-29,31-35,38-39,41H,8-12,14-20,22-25H2,1-5H3/t27-,28-,29+,31+,32-,33-,34+,35-,36-,37+/m0/s1
InChIKeyODMNVVLBZUDAJI-LKDLIGRCSA-N
XLogP8.00
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.93
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The IUPAC name of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 176618661) is (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](NCCCCNCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
The InChIKey is ODMNVVLBZUDAJI-LKDLIGRCSA-N. The full InChI is InChI=1S/C37H63N3O/c1-26(2)11-10-12-27(3)31-14-15-32-35-33(17-19-37(31,32)5)36(4)18-16-29(23-28(36)24-34(35)41)39-22-9-8-20-38-25-30-13-6-7-21-40-30/h6-7,13,21,26-29,31-35,38-39,41H,8-12,14-20,22-25H2,1-5H3/t27-,28-,29+,31+,32-,33-,34+,35-,36-,37+/m0/s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?
(3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 565.93 g/mol, XLogP of 8.00, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-[4-(pyridin-2-ylmethylamino)butylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 176618661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).