[(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

C101H128F3N7O47 — CID 123489011

About [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate

[(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (PubChem CID 123489011) has the molecular formula C101H128F3N7O47 and a molecular weight of 2249.13 g/mol. Its IUPAC name is [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• PubChem CID: 123489011
• Molecular Formula: C101H128F3N7O47
• Molecular Weight: 2249.13 g/mol
• Exact Mass: 2247.78
• IUPAC Name: [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate
• SMILES: C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)OCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C39H48FN3O17.C32H41FN2O15.C30H39FN2O15/c1-36-14-13-25(44)19-24(36)9-12-27-28-20-30(45)39(37(28,2)21-31(46)38(27,36)40,60-33(48)6-5-17-58-43(53)54)32(47)22-56-35(50)59-26-10-7-23(8-11-26)18-29(41)34(49)55-15-3-4-16-57-42(51)52;1-29-12-11-21(37)15-19(29)7-9-22-23-16-24(38)32(30(23,2)17-25(39)31(22,29)33,50-28(42)6-4-14-49-35(45)46)26(40)18-47-27(41)10-8-20(36)5-3-13-48-34(43)44;1-27-10-9-19(34)14-18(27)7-8-20-21-15-22(35)30(28(21,2)16-23(36)29(20,27)31,48-25(38)6-5-13-47-33(42)43)24(37)17-45-26(39)44-11-3-4-12-46-32(40)41/h7-8,10-11,13-14,19,27-31,45-46H,3-6,9,12,15-18,20-22,41H2,1-2H3;11-12,15,22-25,38-39H,3-10,13-14,16-18H2,1-2H3;9-10,14,20-23,35-36H,3-8,11-13,15-17H2,1-2H3/t27?,28?,29-,30+,31-,36-,37-,38-,39-;22?,23?,24-,25+,29+,30+,31+,32+;20?,21?,22-,23+,27+,28+,29+,30+/m011/s1
• InChIKey: BNOXVOPMCFCMRE-YQTSEGPTSA-N
• XLogP: 7.14
• TPSA: 783.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 48
• Rotatable Bonds: 51
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2249.13
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	48

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 [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The IUPAC name of [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate (CID 123489011) is [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate.

What is the SMILES notation for [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The canonical SMILES for [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)CCC(=O)CCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)OCCCCO[N+](=O)[O-])[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CCC1C3C[C@@H](O)[C@](OC(=O)CCCO[N+](=O)[O-])(C(=O)COC(=O)Oc4ccc(C[C@H](N)C(=O)OCCCCO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

The InChIKey is BNOXVOPMCFCMRE-YQTSEGPTSA-N. The full InChI is InChI=1S/C39H48FN3O17.C32H41FN2O15.C30H39FN2O15/c1-36-14-13-25(44)19-24(36)9-12-27-28-20-30(45)39(37(28,2)21-31(46)38(27,36)40,60-33(48)6-5-17-58-43(53)54)32(47)22-56-35(50)59-26-10-7-23(8-11-26)18-29(41)34(49)55-15-3-4-16-57-42(51)52;1-29-12-11-21(37)15-19(29)7-9-22-23-16-24(38)32(30(23,2)17-25(39)31(22,29)33,50-28(42)6-4-14-49-35(45)46)26(40)18-47-27(41)10-8-20(36)5-3-13-48-34(43)44;1-27-10-9-19(34)14-18(27)7-8-20-21-15-22(35)30(28(21,2)16-23(36)29(20,27)31,48-25(38)6-5-13-47-33(42)43)24(37)17-45-26(39)44-11-3-4-12-46-32(40)41/h7-8,10-11,13-14,19,27-31,45-46H,3-6,9,12,15-18,20-22,41H2,1-2H3;11-12,15,22-25,38-39H,3-10,13-14,16-18H2,1-2H3;9-10,14,20-23,35-36H,3-8,11-13,15-17H2,1-2H3/t27?,28?,29-,30+,31-,36-,37-,38-,39-;22?,23?,24-,25+,29+,30+,31+,32+;20?,21?,22-,23+,27+,28+,29+,30+/m011/s1.

What are the key properties of [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate?

[(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate has a molecular weight of 2249.13 g/mol, XLogP of 7.14, 51 rotatable bonds, 7 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R,10S,11S,13S,16R,17S)-17-[2-[4-[(2S)-2-amino-3-(4-nitrooxybutoxy)-3-oxopropyl]phenoxy]carbonyloxyacetyl]-9-fluoro-11,16-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate;[2-[(9R,10S,11S,13S,16R,17S)-9-fluoro-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-oxoethyl] 7-nitrooxy-4-oxoheptanoate;[(9R,10S,11S,13S,16R,17S)-9-fluoro-11,16-dihydroxy-10,13-dimethyl-17-[2-(4-nitrooxybutoxycarbonyloxy)acetyl]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 4-nitrooxybutanoate is sourced from PubChem (CID 123489011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).