3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

C28H34BrNO2 — CID 53494954

About 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide

3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (PubChem CID 53494954) has the molecular formula C28H34BrNO2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
• PubChem CID: 53494954
• Molecular Formula: C28H34BrNO2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 495.18
• IUPAC Name: 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
• SMILES: C[C@]12CC[C@@H]3c4ccc(CCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O
• InChI: InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1
• InChIKey: LSFSILMVQQMGRP-OPRSCSRJSA-N
• XLogP: 5.41
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?

The IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (CID 53494954) is 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide.

What is the SMILES notation for 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?

The canonical SMILES for 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is C[C@]12CC[C@@H]3c4ccc(CCBr)cc4CC[C@H]3[C@@H]1C[C@H](Cc1cccc(C(N)=O)c1)[C@@H]2O.

What is the InChIKey of 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?

The InChIKey is LSFSILMVQQMGRP-OPRSCSRJSA-N. The full InChI is InChI=1S/C28H34BrNO2/c1-28-11-9-23-22-7-5-17(10-12-29)13-19(22)6-8-24(23)25(28)16-21(26(28)31)15-18-3-2-4-20(14-18)27(30)32/h2-5,7,13-14,21,23-26,31H,6,8-12,15-16H2,1H3,(H2,30,32)/t21-,23+,24+,25-,26-,28-/m0/s1.

What are the key properties of 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide?

3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide has a molecular weight of 496.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is sourced from PubChem (CID 53494954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).