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

C39H60N4 — CID 73352146

IUPAC(3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCc4ccccn4)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H60N4/c1-27(2)11-10-12-28(3)33-15-16-34-37-35(18-20-39(33,34)5)38(4)19-17-30(42-25-31-13-6-8-21-40-31)23-29(38)24-36(37)43-26-32-14-7-9-22-41-32/h6-9,13-14,21-22,27-30,33-37,42-43H,10-12,15-20,23-26H2,1-5H3/t28-,29-,30-,33-,34+,35+,36-,37+,38+,39-/m1/s1
InChIKeyZMZWKDRPOBIBFE-LJCCNSGYSA-N
MW584.94 g/mol
LogP8.82
Rot. Bonds11

About (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine

(3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine (PubChem CID 73352146) has the molecular formula C39H60N4 and a molecular weight of 584.94 g/mol. Its IUPAC name is (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine.

Molecular Properties

Compound Name(3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine
PubChem CID73352146
Molecular FormulaC39H60N4
Molecular Weight584.94 g/mol
Exact Mass584.48
IUPAC Name(3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCc4ccccn4)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C39H60N4/c1-27(2)11-10-12-28(3)33-15-16-34-37-35(18-20-39(33,34)5)38(4)19-17-30(42-25-31-13-6-8-21-40-31)23-29(38)24-36(37)43-26-32-14-7-9-22-41-32/h6-9,13-14,21-22,27-30,33-37,42-43H,10-12,15-20,23-26H2,1-5H3/t28-,29-,30-,33-,34+,35+,36-,37+,38+,39-/m1/s1
InChIKeyZMZWKDRPOBIBFE-LJCCNSGYSA-N
XLogP8.82
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.94
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine?
The IUPAC name of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine (CID 73352146) is (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine.
What is the SMILES notation for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine?
The canonical SMILES for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](NCc4ccccn4)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine?
The InChIKey is ZMZWKDRPOBIBFE-LJCCNSGYSA-N. The full InChI is InChI=1S/C39H60N4/c1-27(2)11-10-12-28(3)33-15-16-34-37-35(18-20-39(33,34)5)38(4)19-17-30(42-25-31-13-6-8-21-40-31)23-29(38)24-36(37)43-26-32-14-7-9-22-41-32/h6-9,13-14,21-22,27-30,33-37,42-43H,10-12,15-20,23-26H2,1-5H3/t28-,29-,30-,33-,34+,35+,36-,37+,38+,39-/m1/s1.
What are the key properties of (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine?
(3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine has a molecular weight of 584.94 g/mol, XLogP of 8.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-N,7-N-bis(pyridin-2-ylmethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diamine is sourced from PubChem (CID 73352146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).