(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

C31H46BrNO4S — CID 170271088

About (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide

(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 170271088) has the molecular formula C31H46BrNO4S and a molecular weight of 608.68 g/mol. Its IUPAC name is (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
• PubChem CID: 170271088
• Molecular Formula: C31H46BrNO4S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 607.23
• IUPAC Name: (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide
• SMILES: CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccc(Br)s1
• InChI: InChI=1S/C31H46BrNO4S/c1-16(2)29(24-8-9-26(32)38-24)33-27(37)12-17(3)20-6-7-21-28-22(15-25(36)31(20,21)5)30(4)11-10-19(34)13-18(30)14-23(28)35/h8-9,16-18,20-23,25,28-29,35-36H,6-7,10-15H2,1-5H3,(H,33,37)/t17-,18+,20?,21+,22+,23-,25+,28+,29?,30+,31-/m1/s1
• InChIKey: HQVLLZZCLKNJQT-TWLRILOJSA-N
• XLogP: 6.52
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?

The IUPAC name of (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide (CID 170271088) is (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

What is the SMILES notation for (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?

The canonical SMILES for (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is CC(C)C(NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)c1ccc(Br)s1.

What is the InChIKey of (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?

The InChIKey is HQVLLZZCLKNJQT-TWLRILOJSA-N. The full InChI is InChI=1S/C31H46BrNO4S/c1-16(2)29(24-8-9-26(32)38-24)33-27(37)12-17(3)20-6-7-21-28-22(15-25(36)31(20,21)5)30(4)11-10-19(34)13-18(30)14-23(28)35/h8-9,16-18,20-23,25,28-29,35-36H,6-7,10-15H2,1-5H3,(H,33,37)/t17-,18+,20?,21+,22+,23-,25+,28+,29?,30+,31-/m1/s1.

What are the key properties of (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide?

(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 608.68 g/mol, XLogP of 6.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(5R,7R,8R,9S,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 170271088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).