N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

C29H43NO3 — CID 166678245

About N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide

N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (PubChem CID 166678245) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
• PubChem CID: 166678245
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
• SMILES: C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCC(=O)NCc3ccccc3)CC[C@@H]12
• InChI: InChI=1S/C29H43NO3/c1-28-15-13-24-27(25(32)17-21-16-22(31)12-14-29(21,24)2)23(28)10-8-20(28)9-11-26(33)30-18-19-6-4-3-5-7-19/h3-7,20-25,27,31-32H,8-18H2,1-2H3,(H,30,33)/t20-,21+,22-,23+,24+,25-,27+,28-,29+/m1/s1
• InChIKey: RCSLHQZNEGWCDL-ALUQRIFQSA-N
• XLogP: 5.07
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The IUPAC name of N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide (CID 166678245) is N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide.

What is the SMILES notation for N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The canonical SMILES for N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is C[C@]12CC[C@@H](O)C[C@H]1C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCC(=O)NCc3ccccc3)CC[C@@H]12.

What is the InChIKey of N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

The InChIKey is RCSLHQZNEGWCDL-ALUQRIFQSA-N. The full InChI is InChI=1S/C29H43NO3/c1-28-15-13-24-27(25(32)17-21-16-22(31)12-14-29(21,24)2)23(28)10-8-20(28)9-11-26(33)30-18-19-6-4-3-5-7-19/h3-7,20-25,27,31-32H,8-18H2,1-2H3,(H,30,33)/t20-,21+,22-,23+,24+,25-,27+,28-,29+/m1/s1.

What are the key properties of N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide?

N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide has a molecular weight of 453.67 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[(3R,5S,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide is sourced from PubChem (CID 166678245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).