[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate

C29H33NO9 — CID 143419380

About [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate (PubChem CID 143419380) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate.

Molecular Properties

• Compound Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate
• PubChem CID: 143419380
• Molecular Formula: C29H33NO9
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.22
• IUPAC Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)Oc3cccc(CO[N+](=O)[O-])c3)CCC12
• InChI: InChI=1S/C29H33NO9/c1-28-11-10-19(31)13-18(28)6-7-21-22-8-9-23(29(22,2)14-24(32)26(21)28)25(33)16-37-27(34)39-20-5-3-4-17(12-20)15-38-30(35)36/h3-5,10-13,21-24,26,32H,6-9,14-16H2,1-2H3
• InChIKey: NNODIAIETIJYHU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 142.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate (CID 143419380) is [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate.

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

The canonical SMILES for [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)COC(=O)Oc3cccc(CO[N+](=O)[O-])c3)CCC12.

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

The InChIKey is NNODIAIETIJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO9/c1-28-11-10-19(31)13-18(28)6-7-21-22-8-9-23(29(22,2)14-24(32)26(21)28)25(33)16-37-27(34)39-20-5-3-4-17(12-20)15-38-30(35)36/h3-5,10-13,21-24,26,32H,6-9,14-16H2,1-2H3.

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

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate has a molecular weight of 539.58 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 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-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate is sourced from PubChem (CID 143419380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).