(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H47NO — CID 46225913

About (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 46225913) has the molecular formula C27H47NO and a molecular weight of 401.68 g/mol. Its IUPAC name is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 46225913
• Molecular Formula: C27H47NO
• Molecular Weight: 401.68 g/mol
• Exact Mass: 401.37
• IUPAC Name: (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: CCCCN(C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H47NO/c1-6-7-16-28(5)18-19(2)23-10-11-24-22-9-8-20-17-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h9,19-21,23-25,29H,6-8,10-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: OMCXUIYUJXNAFB-SKCNUYALSA-N
• XLogP: 6.29
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 46225913) is (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCCCN(C)C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is OMCXUIYUJXNAFB-SKCNUYALSA-N. The full InChI is InChI=1S/C27H47NO/c1-6-7-16-28(5)18-19(2)23-10-11-24-22-9-8-20-17-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h9,19-21,23-25,29H,6-8,10-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1.

What are the key properties of (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 401.68 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[butyl(methyl)amino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 46225913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).