N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide

C34H54NO5P — CID 170257036

About N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide

N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide (PubChem CID 170257036) has the molecular formula C34H54NO5P and a molecular weight of 587.78 g/mol. Its IUPAC name is N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide.

Molecular Properties

• Compound Name: N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide
• PubChem CID: 170257036
• Molecular Formula: C34H54NO5P
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.37
• IUPAC Name: N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide
• SMILES: C[C@H](CCNC(=O)CCP(C)(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C
• InChI: InChI=1S/C34H54NO5P/c1-23(15-18-35-32(38)16-19-41(4,39)40-22-24-8-6-5-7-9-24)28-12-13-29-27-11-10-25-20-26(36)14-17-33(25,2)30(27)21-31(37)34(28,29)3/h5-9,23,25-31,36-37H,10-22H2,1-4H3,(H,35,38)/t23-,25-,26-,27?,28?,29?,30?,31+,33+,34-,41?/m1/s1
• InChIKey: CBLCESNQIDHYPB-DAVLIIEVSA-N
• XLogP: 6.63
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide?

The IUPAC name of N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide (CID 170257036) is N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide.

What is the SMILES notation for N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide?

The canonical SMILES for N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide is C[C@H](CCNC(=O)CCP(C)(=O)OCc1ccccc1)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]21C.

What is the InChIKey of N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide?

The InChIKey is CBLCESNQIDHYPB-DAVLIIEVSA-N. The full InChI is InChI=1S/C34H54NO5P/c1-23(15-18-35-32(38)16-19-41(4,39)40-22-24-8-6-5-7-9-24)28-12-13-29-27-11-10-25-20-26(36)14-17-33(25,2)30(27)21-31(37)34(28,29)3/h5-9,23,25-31,36-37H,10-22H2,1-4H3,(H,35,38)/t23-,25-,26-,27?,28?,29?,30?,31+,33+,34-,41?/m1/s1.

What are the key properties of N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide?

N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide has a molecular weight of 587.78 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-3-[(3R,5R,10S,12S,13R)-3,12-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]butyl]-3-[methyl(phenylmethoxy)phosphoryl]propanamide is sourced from PubChem (CID 170257036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).