[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] 5,6-dinitrooxyhexanoate

C27H38N2O11 — CID 143936629

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] 5,6-dinitrooxyhexanoate

[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] 5,6-dinitrooxyhexanoate (PubChem CID 143936629) has the molecular formula C27H38N2O11 and a molecular weight of 566.60 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] 5,6-dinitrooxyhexanoate.

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] 5,6-dinitrooxyhexanoate
• PubChem CID: 143936629
• Molecular Formula: C27H38N2O11
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.25
• 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] 5,6-dinitrooxyhexanoate
• SMILES: CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[N+](=O)[O-])CCC12
• InChI: InChI=1S/C27H38N2O11/c1-26-11-10-17(30)12-16(26)6-7-19-20-8-9-21(27(20,2)13-22(31)25(19)26)23(32)15-38-24(33)5-3-4-18(40-29(36)37)14-39-28(34)35/h12,18-22,25,31H,3-11,13-15H2,1-2H3
• InChIKey: NWHHMQRIRDLZSR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 185.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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] 5,6-dinitrooxyhexanoate?

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] 5,6-dinitrooxyhexanoate (CID 143936629) 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] 5,6-dinitrooxyhexanoate.

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] 5,6-dinitrooxyhexanoate?

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] 5,6-dinitrooxyhexanoate is CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)CCCC(CO[N+](=O)[O-])O[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] 5,6-dinitrooxyhexanoate?

The InChIKey is NWHHMQRIRDLZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O11/c1-26-11-10-17(30)12-16(26)6-7-19-20-8-9-21(27(20,2)13-22(31)25(19)26)23(32)15-38-24(33)5-3-4-18(40-29(36)37)14-39-28(34)35/h12,18-22,25,31H,3-11,13-15H2,1-2H3.

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] 5,6-dinitrooxyhexanoate?

[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] 5,6-dinitrooxyhexanoate has a molecular weight of 566.60 g/mol, XLogP of 3.17, 12 rotatable bonds, 1 hydrogen bond donors, and 11 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] 5,6-dinitrooxyhexanoate is sourced from PubChem (CID 143936629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).