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

C31H44BrNO3S — CID 170271014

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

(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide (PubChem CID 170271014) has the molecular formula C31H44BrNO3S and a molecular weight of 590.67 g/mol. Its IUPAC name is (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

Molecular Properties

• Compound Name: (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide
• PubChem CID: 170271014
• Molecular Formula: C31H44BrNO3S
• Molecular Weight: 590.67 g/mol
• Exact Mass: 589.22
• IUPAC Name: (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Br)s1
• InChI: InChI=1S/C31H44BrNO3S/c1-17(2)29(25-8-9-26(32)37-25)33-27(36)14-18(3)21-6-7-22-28-23(11-13-31(21,22)5)30(4)12-10-20(34)15-19(30)16-24(28)35/h8-9,15,17-18,21-24,28-29,35H,6-7,10-14,16H2,1-5H3,(H,33,36)/t18-,21?,22+,23+,24-,28+,29?,30+,31-/m1/s1
• InChIKey: IVWBSWKANXROSC-QUXGANLHSA-N
• XLogP: 7.47
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide (CID 170271014) is (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide.

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

The canonical SMILES for (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(Br)s1.

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

The InChIKey is IVWBSWKANXROSC-QUXGANLHSA-N. The full InChI is InChI=1S/C31H44BrNO3S/c1-17(2)29(25-8-9-26(32)37-25)33-27(36)14-18(3)21-6-7-22-28-23(11-13-31(21,22)5)30(4)12-10-20(34)15-19(30)16-24(28)35/h8-9,15,17-18,21-24,28-29,35H,6-7,10-14,16H2,1-5H3,(H,33,36)/t18-,21?,22+,23+,24-,28+,29?,30+,31-/m1/s1.

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

(3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide has a molecular weight of 590.67 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]-3-[(7R,8S,9S,10R,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanamide is sourced from PubChem (CID 170271014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).