[2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

C34H47ClN2O11 — CID 91173886

About [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate

[2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (PubChem CID 91173886) has the molecular formula C34H47ClN2O11 and a molecular weight of 695.21 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• PubChem CID: 91173886
• Molecular Formula: C34H47ClN2O11
• Molecular Weight: 695.21 g/mol
• Exact Mass: 694.29
• IUPAC Name: [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate
• SMILES: CCC(=O)O[C@]1(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)CC21C
• InChI: InChI=1S/C34H47ClN2O11/c1-5-29(42)48-34(27(40)20-46-30(43)13-15-36-28(41)9-7-6-8-16-47-37(44)45)21(2)17-25-24-11-10-22-18-23(38)12-14-31(22,3)33(24,35)26(39)19-32(25,34)4/h10,12,14,21,24-26,39H,5-9,11,13,15-20H2,1-4H3,(H,36,41)/t21-,24-,25-,26-,31-,32?,33-,34-/m0/s1
• InChIKey: HPESDIGQXLKEFQ-BSQRVFGISA-N
• XLogP: 3.95
• TPSA: 188.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.21
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate (CID 91173886) is [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is CCC(=O)O[C@]1(C(=O)COC(=O)CCNC(=O)CCCCCO[N+](=O)[O-])[C@@H](C)C[C@H]2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)CC21C.

What is the InChIKey of [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

The InChIKey is HPESDIGQXLKEFQ-BSQRVFGISA-N. The full InChI is InChI=1S/C34H47ClN2O11/c1-5-29(42)48-34(27(40)20-46-30(43)13-15-36-28(41)9-7-6-8-16-47-37(44)45)21(2)17-25-24-11-10-22-18-23(38)12-14-31(22,3)33(24,35)26(39)19-32(25,34)4/h10,12,14,21,24-26,39H,5-9,11,13,15-20H2,1-4H3,(H,36,41)/t21-,24-,25-,26-,31-,32?,33-,34-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate?

[2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate has a molecular weight of 695.21 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,14S,16S,17R)-9-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-(6-nitrooxyhexanoylamino)propanoate is sourced from PubChem (CID 91173886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).