[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid

C31H44N2O14 — CID 143936683

About [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid (PubChem CID 143936683) has the molecular formula C31H44N2O14 and a molecular weight of 668.69 g/mol. Its IUPAC name is [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid.

Molecular Properties

• Compound Name: [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
• PubChem CID: 143936683
• Molecular Formula: C31H44N2O14
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.28
• IUPAC Name: [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
• SMILES: C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)COC(=O)OCCCCO[N+](=O)[O-].O=C(O)CCCO[N+](=O)[O-]
• InChI: InChI=1S/C27H37NO9.C4H7NO5/c1-16-12-20-19-7-6-17-13-18(29)8-9-26(17,2)24(19)21(30)14-27(20,3)23(16)22(31)15-36-25(32)35-10-4-5-11-37-28(33)34;6-4(7)2-1-3-10-5(8)9/h8-9,13,16,19-21,23-24,30H,4-7,10-12,14-15H2,1-3H3;1-3H2,(H,6,7)/t16-,19?,20?,21?,23?,24?,26?,27?;/m1./s1
• InChIKey: WPYKXDQZGAGOKO-VKPVKMPHSA-N
• XLogP: 3.90
• TPSA: 231.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid?

The IUPAC name of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid (CID 143936683) is [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid.

What is the SMILES notation for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid?

The canonical SMILES for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)COC(=O)OCCCCO[N+](=O)[O-].O=C(O)CCCO[N+](=O)[O-].

What is the InChIKey of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid?

The InChIKey is WPYKXDQZGAGOKO-VKPVKMPHSA-N. The full InChI is InChI=1S/C27H37NO9.C4H7NO5/c1-16-12-20-19-7-6-17-13-18(29)8-9-26(17,2)24(19)21(30)14-27(20,3)23(16)22(31)15-36-25(32)35-10-4-5-11-37-28(33)34;6-4(7)2-1-3-10-5(8)9/h8-9,13,16,19-21,23-24,30H,4-7,10-12,14-15H2,1-3H3;1-3H2,(H,6,7)/t16-,19?,20?,21?,23?,24?,26?,27?;/m1./s1.

What are the key properties of [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid?

[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid has a molecular weight of 668.69 g/mol, XLogP of 3.90, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid is sourced from PubChem (CID 143936683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).