6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

C40H48F2N2O18 — CID 44633354

About 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate

6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (PubChem CID 44633354) has the molecular formula C40H48F2N2O18 and a molecular weight of 882.82 g/mol. Its IUPAC name is 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

Molecular Properties

• Compound Name: 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• PubChem CID: 44633354
• Molecular Formula: C40H48F2N2O18
• Molecular Weight: 882.82 g/mol
• Exact Mass: 882.29
• IUPAC Name: 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OCCCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C40H48F2N2O18/c1-37-13-12-24(45)18-27(37)28(41)19-26-25-20-31(46)40(38(25,2)21-32(47)39(26,37)42,62-34(49)9-8-16-60-44(54)55)33(48)22-58-36(51)61-29-11-10-23(17-30(29)56-3)35(50)57-14-6-4-5-7-15-59-43(52)53/h10-13,17-18,25-26,28,31-32,46-47H,4-9,14-16,19-22H2,1-3H3/t25?,26?,28-,31+,32-,37-,38-,39-,40-/m0/s1
• InChIKey: WVTCDDFHWJSKSB-WJBYAVRSSA-N
• XLogP: 4.27
• TPSA: 276.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.82
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The IUPAC name of 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate (CID 44633354) is 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate.

What is the SMILES notation for 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The canonical SMILES for 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is COc1cc(C(=O)OCCCCCCO[N+](=O)[O-])ccc1OC(=O)OCC(=O)[C@@]1(OC(=O)CCCO[N+](=O)[O-])[C@H](O)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

The InChIKey is WVTCDDFHWJSKSB-WJBYAVRSSA-N. The full InChI is InChI=1S/C40H48F2N2O18/c1-37-13-12-24(45)18-27(37)28(41)19-26-25-20-31(46)40(38(25,2)21-32(47)39(26,37)42,62-34(49)9-8-16-60-44(54)55)33(48)22-58-36(51)61-29-11-10-23(17-30(29)56-3)35(50)57-14-6-4-5-7-15-59-43(52)53/h10-13,17-18,25-26,28,31-32,46-47H,4-9,14-16,19-22H2,1-3H3/t25?,26?,28-,31+,32-,37-,38-,39-,40-/m0/s1.

What are the key properties of 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate?

6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate has a molecular weight of 882.82 g/mol, XLogP of 4.27, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-nitrooxyhexyl 4-[2-[(6S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11,16-dihydroxy-10,13-dimethyl-17-(4-nitrooxybutanoyloxy)-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxy-3-methoxybenzoate is sourced from PubChem (CID 44633354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).