3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid

C28H37NO4P2 — CID 143541942

About 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid

3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid (PubChem CID 143541942) has the molecular formula C28H37NO4P2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid.

Molecular Properties

• Compound Name: 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid
• PubChem CID: 143541942
• Molecular Formula: C28H37NO4P2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid
• SMILES: CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2PCCCOP(N)O
• InChI: InChI=1S/C28H37NO4P2/c1-28-15-14-23-22-11-9-21(33-27(30)19-6-3-2-4-7-19)18-20(22)8-10-24(23)25(28)12-13-26(28)34-17-5-16-32-35(29)31/h2-4,6-7,9,11,18,23-26,31,34H,5,8,10,12-17,29H2,1H3
• InChIKey: LAZCULQBHQLSBM-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 81.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid?

The IUPAC name of 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid (CID 143541942) is 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid.

What is the SMILES notation for 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid?

The canonical SMILES for 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid is CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2PCCCOP(N)O.

What is the InChIKey of 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid?

The InChIKey is LAZCULQBHQLSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4P2/c1-28-15-14-23-22-11-9-21(33-27(30)19-6-3-2-4-7-19)18-20(22)8-10-24(23)25(28)12-13-26(28)34-17-5-16-32-35(29)31/h2-4,6-7,9,11,18,23-26,31,34H,5,8,10,12-17,29H2,1H3.

What are the key properties of 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid?

3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid has a molecular weight of 513.56 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)phosphanyl]propoxyphosphonamidous acid is sourced from PubChem (CID 143541942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).