(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C31H37NO2 — CID 91071862

About (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91071862) has the molecular formula C31H37NO2 and a molecular weight of 455.64 g/mol. Its IUPAC name is (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 91071862
• Molecular Formula: C31H37NO2
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.28
• IUPAC Name: (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)CC21C
• InChI: InChI=1S/C31H37NO2/c1-6-16-31(20(2)33)17-15-28-26-13-9-22-18-24(34)12-14-25(22)29(26)27(19-30(28,31)3)21-7-10-23(11-8-21)32(4)5/h7-11,26-28H,12-15,17-19H2,1-5H3/t26?,27-,28?,30?,31-/m1/s1
• InChIKey: BEAMDFLUMJBLTG-RTOJKSCYSA-N
• XLogP: 6.25
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 91071862) is (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)CC21C.

What is the InChIKey of (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is BEAMDFLUMJBLTG-RTOJKSCYSA-N. The full InChI is InChI=1S/C31H37NO2/c1-6-16-31(20(2)33)17-15-28-26-13-9-22-18-24(34)12-14-25(22)29(26)27(19-30(28,31)3)21-7-10-23(11-8-21)32(4)5/h7-11,26-28H,12-15,17-19H2,1-5H3/t26?,27-,28?,30?,31-/m1/s1.

What are the key properties of (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 455.64 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,17S)-17-acetyl-11-[4-(dimethylamino)phenyl]-13-methyl-17-prop-1-ynyl-1,2,4,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91071862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).