[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

C30H44N2O9 — CID 143731175

About [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (PubChem CID 143731175) has the molecular formula C30H44N2O9 and a molecular weight of 576.69 g/mol. Its IUPAC name is [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

Molecular Properties

• Compound Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• PubChem CID: 143731175
• Molecular Formula: C30H44N2O9
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• SMILES: CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])CCC12
• InChI: InChI=1S/C30H44N2O9/c1-29-13-11-20(33)16-19(29)7-8-21-22-9-10-23(30(22,2)17-24(34)28(21)29)25(35)18-40-27(37)12-14-31-26(36)6-4-3-5-15-41-32(38)39/h16,21-24,28,34H,3-15,17-18H2,1-2H3,(H,31,36)
• InChIKey: DTZNRQYKTGWETB-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 162.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The IUPAC name of [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (CID 143731175) is [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

What is the SMILES notation for [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The canonical SMILES for [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])CCC12.

What is the InChIKey of [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The InChIKey is DTZNRQYKTGWETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O9/c1-29-13-11-20(33)16-19(29)7-8-21-22-9-10-23(30(22,2)17-24(34)28(21)29)25(35)18-40-27(37)12-14-31-26(36)6-4-3-5-15-41-32(38)39/h16,21-24,28,34H,3-15,17-18H2,1-2H3,(H,31,36).

What are the key properties of [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

[2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate has a molecular weight of 576.69 g/mol, XLogP of 3.49, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is sourced from PubChem (CID 143731175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).