(10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

C39H66N2O4 — CID 66701898

About (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

(10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 66701898) has the molecular formula C39H66N2O4 and a molecular weight of 626.97 g/mol. Its IUPAC name is (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• PubChem CID: 66701898
• Molecular Formula: C39H66N2O4
• Molecular Weight: 626.97 g/mol
• Exact Mass: 626.50
• IUPAC Name: (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)NCCCCCC(=O)N5CC(O)C[C@H]5CO)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C39H66N2O4/c1-26(2)10-9-11-27(3)33-15-16-34-32-14-13-29-22-28(17-19-38(29,4)35(32)18-20-39(33,34)5)37(45)40-21-8-6-7-12-36(44)41-24-31(43)23-30(41)25-42/h13,26-28,30-35,42-43H,6-12,14-25H2,1-5H3,(H,40,45)/t27-,28?,30+,31?,32?,33-,34?,35?,38+,39-/m1/s1
• InChIKey: YTLXJPHQYOHOLU-ZWRNVAQRSA-N
• XLogP: 7.27
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.97
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The IUPAC name of (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (CID 66701898) is (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

What is the SMILES notation for (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The canonical SMILES for (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(C(=O)NCCCCCC(=O)N5CC(O)C[C@H]5CO)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The InChIKey is YTLXJPHQYOHOLU-ZWRNVAQRSA-N. The full InChI is InChI=1S/C39H66N2O4/c1-26(2)10-9-11-27(3)33-15-16-34-32-14-13-29-22-28(17-19-38(29,4)35(32)18-20-39(33,34)5)37(45)40-21-8-6-7-12-36(44)41-24-31(43)23-30(41)25-42/h13,26-28,30-35,42-43H,6-12,14-25H2,1-5H3,(H,40,45)/t27-,28?,30+,31?,32?,33-,34?,35?,38+,39-/m1/s1.

What are the key properties of (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

(10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 626.97 g/mol, XLogP of 7.27, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13R,17R)-N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 66701898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).