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

C29H37NO2 — CID 70811448

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

3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (PubChem CID 70811448) has the molecular formula C29H37NO2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-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)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
• PubChem CID: 70811448
• Molecular Formula: C29H37NO2
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.28
• IUPAC Name: 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
• SMILES: CCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12
• InChI: InChI=1S/C29H37NO2/c1-3-5-18-8-10-23-20(14-18)9-11-25-24(23)12-13-29(2)26(25)17-22(27(29)31)16-19-6-4-7-21(15-19)28(30)32/h4,6-8,10,14-15,22,24-27,31H,3,5,9,11-13,16-17H2,1-2H3,(H2,30,32)/t22-,24+,25+,26-,27-,29-/m0/s1
• InChIKey: KZFFGFSHKVEMNT-XXOXGGEOSA-N
• XLogP: 5.42
• 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	431.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-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)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide (CID 70811448) is 3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-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)-17-hydroxy-13-methyl-3-propyl-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)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is CCCc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](Cc3cccc(C(N)=O)c3)C[C@@H]12.

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

The InChIKey is KZFFGFSHKVEMNT-XXOXGGEOSA-N. The full InChI is InChI=1S/C29H37NO2/c1-3-5-18-8-10-23-20(14-18)9-11-25-24(23)12-13-29(2)26(25)17-22(27(29)31)16-19-6-4-7-21(15-19)28(30)32/h4,6-8,10,14-15,22,24-27,31H,3,5,9,11-13,16-17H2,1-2H3,(H2,30,32)/t22-,24+,25+,26-,27-,29-/m0/s1.

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

3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide has a molecular weight of 431.62 g/mol, XLogP of 5.42, 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)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide is sourced from PubChem (CID 70811448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).