[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate

C155H195F5N14O57 — CID 158620260

IUPAC[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)NCCCO[N+](=O)[O-].CC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)OCCCO[N+](=O)[O-].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)NCC(=O)NCc1ccccc1CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H40FN3O10.2C32H38FN3O11.C29H40FN3O12.C29H39FN2O13/c1-19-12-25-24-9-8-22-13-23(38)10-11-30(22,2)32(24,34)26(39)14-31(25,3)33(19,43)27(40)18-46-29(42)36-16-28(41)35-15-20-6-4-5-7-21(20)17-47-37(44)45;1-29-10-9-21(37)11-20(29)7-8-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-3-5-19(6-4-18)16-47-36(44)45;1-29-9-8-21(37)11-20(29)6-7-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-4-3-5-19(10-18)16-47-36(44)45;1-16(45-24(38)14-32-25(39)31-9-4-10-44-33(41)42)43-15-23(37)29(40)21(35)12-20-19-6-5-17-11-18(34)7-8-26(17,2)28(19,30)22(36)13-27(20,29)3;1-16(45-24(37)14-31-25(38)42-9-4-10-44-32(40)41)43-15-23(36)29(39)21(34)12-20-19-6-5-17-11-18(33)7-8-26(17,2)28(19,30)22(35)13-27(20,29)3/h4-7,10-11,13,19,24-26,39,43H,8-9,12,14-18H2,1-3H3,(H,35,41)(H,36,42);3-6,9-11,22-25,38-39,43H,7-8,12-17H2,1-2H3,(H,34,41)(H,35,42);3-5,8-11,22-25,38-39,43H,6-7,12-17H2,1-2H3,(H,34,41)(H,35,42);7-8,11,16,19-22,35-36,40H,4-6,9-10,12-15H2,1-3H3,(H2,31,32,39);7-8,11,16,19-22,34-35,39H,4-6,9-10,12-15H2,1-3H3,(H,31,38)/t19-,24+,25+,26+,30+,31+,32+,33+;2*22-,23-,24+,25-,29-,30-,31-,32-;2*16?,19-,20-,21+,22-,26-,27-,28-,29-/m10000/s1
InChIKeyHXXDXVZNZZUGSA-SOSMZPAHSA-N
MW3261.30 g/mol
LogP6.70
Rot. Bonds54

About [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate (PubChem CID 158620260) has the molecular formula C155H195F5N14O57 and a molecular weight of 3261.30 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
PubChem CID158620260
Molecular FormulaC155H195F5N14O57
Molecular Weight3261.30 g/mol
Exact Mass3259.27
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
SMILESCC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)NCCCO[N+](=O)[O-].CC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)OCCCO[N+](=O)[O-].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)NCC(=O)NCc1ccccc1CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C33H40FN3O10.2C32H38FN3O11.C29H40FN3O12.C29H39FN2O13/c1-19-12-25-24-9-8-22-13-23(38)10-11-30(22,2)32(24,34)26(39)14-31(25,3)33(19,43)27(40)18-46-29(42)36-16-28(41)35-15-20-6-4-5-7-21(20)17-47-37(44)45;1-29-10-9-21(37)11-20(29)7-8-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-3-5-19(6-4-18)16-47-36(44)45;1-29-9-8-21(37)11-20(29)6-7-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-4-3-5-19(10-18)16-47-36(44)45;1-16(45-24(38)14-32-25(39)31-9-4-10-44-33(41)42)43-15-23(37)29(40)21(35)12-20-19-6-5-17-11-18(34)7-8-26(17,2)28(19,30)22(36)13-27(20,29)3;1-16(45-24(37)14-31-25(38)42-9-4-10-44-32(40)41)43-15-23(36)29(39)21(34)12-20-19-6-5-17-11-18(33)7-8-26(17,2)28(19,30)22(35)13-27(20,29)3/h4-7,10-11,13,19,24-26,39,43H,8-9,12,14-18H2,1-3H3,(H,35,41)(H,36,42);3-6,9-11,22-25,38-39,43H,7-8,12-17H2,1-2H3,(H,34,41)(H,35,42);3-5,8-11,22-25,38-39,43H,6-7,12-17H2,1-2H3,(H,34,41)(H,35,42);7-8,11,16,19-22,35-36,40H,4-6,9-10,12-15H2,1-3H3,(H2,31,32,39);7-8,11,16,19-22,34-35,39H,4-6,9-10,12-15H2,1-3H3,(H,31,38)/t19-,24+,25+,26+,30+,31+,32+,33+;2*22-,23-,24+,25-,29-,30-,31-,32-;2*16?,19-,20-,21+,22-,26-,27-,28-,29-/m10000/s1
InChIKeyHXXDXVZNZZUGSA-SOSMZPAHSA-N
XLogP6.70
TPSA1068.58 Ų
H-Bond Donors23
H-Bond Acceptors57
Rotatable Bonds54
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003261.30
LogP ≤ 56.70
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1057

Analyze [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate?
The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate (CID 158620260) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate?
The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate is CC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)NCCCO[N+](=O)[O-].CC(OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)CNC(=O)OCCCO[N+](=O)[O-].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)NCC(=O)NCc1ccccc1CO[N+](=O)[O-].C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4ccc(CO[N+](=O)[O-])cc4)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)NCC(=O)NCc4cccc(CO[N+](=O)[O-])c4)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate?
The InChIKey is HXXDXVZNZZUGSA-SOSMZPAHSA-N. The full InChI is InChI=1S/C33H40FN3O10.2C32H38FN3O11.C29H40FN3O12.C29H39FN2O13/c1-19-12-25-24-9-8-22-13-23(38)10-11-30(22,2)32(24,34)26(39)14-31(25,3)33(19,43)27(40)18-46-29(42)36-16-28(41)35-15-20-6-4-5-7-21(20)17-47-37(44)45;1-29-10-9-21(37)11-20(29)7-8-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-3-5-19(6-4-18)16-47-36(44)45;1-29-9-8-21(37)11-20(29)6-7-22-23-12-24(38)32(43,30(23,2)13-25(39)31(22,29)33)26(40)17-46-28(42)35-15-27(41)34-14-18-4-3-5-19(10-18)16-47-36(44)45;1-16(45-24(38)14-32-25(39)31-9-4-10-44-33(41)42)43-15-23(37)29(40)21(35)12-20-19-6-5-17-11-18(34)7-8-26(17,2)28(19,30)22(36)13-27(20,29)3;1-16(45-24(37)14-31-25(38)42-9-4-10-44-32(40)41)43-15-23(36)29(39)21(34)12-20-19-6-5-17-11-18(33)7-8-26(17,2)28(19,30)22(35)13-27(20,29)3/h4-7,10-11,13,19,24-26,39,43H,8-9,12,14-18H2,1-3H3,(H,35,41)(H,36,42);3-6,9-11,22-25,38-39,43H,7-8,12-17H2,1-2H3,(H,34,41)(H,35,42);3-5,8-11,22-25,38-39,43H,6-7,12-17H2,1-2H3,(H,34,41)(H,35,42);7-8,11,16,19-22,35-36,40H,4-6,9-10,12-15H2,1-3H3,(H2,31,32,39);7-8,11,16,19-22,34-35,39H,4-6,9-10,12-15H2,1-3H3,(H,31,38)/t19-,24+,25+,26+,30+,31+,32+,33+;2*22-,23-,24+,25-,29-,30-,31-,32-;2*16?,19-,20-,21+,22-,26-,27-,28-,29-/m10000/s1.
What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate?
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 3261.30 g/mol, XLogP of 6.70, 54 rotatable bonds, 23 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[2-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropoxycarbonylamino)acetate;1-[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]ethyl 2-(3-nitrooxypropylcarbamoylamino)acetate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[3-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate;[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] N-[2-[[4-(nitrooxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 158620260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).