[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate

C63H85F8N7O8S — CID 162546938

IUPAC[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN5CCN(C(=O)Oc6ccc7c(c6)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C6[C@@H]7CC[C@]7(C)[C@@H](O)CC[C@@H]67)CC5)CC4)c3)c2C1
InChIInChI=1S/C63H85F8N7O8S/c1-59(2)37-50-54(51(79)38-59)55(62(66,67)68)75-78(50)42-15-19-47(56(72)81)49(36-42)74-41-13-16-43(17-14-41)85-57(82)73-26-27-76-28-30-77(31-29-76)58(83)86-44-18-20-45-40(35-44)34-39(53-46(45)23-25-60(3)48(53)21-22-52(60)80)12-9-7-5-4-6-8-10-32-87(84)33-11-24-61(64,65)63(69,70)71/h15,18-20,35-36,39,41,43,46,48,52-53,74,80H,4-14,16-17,21-34,37-38H2,1-3H3,(H2,72,81)(H,73,82)/t39?,41?,43?,46-,48+,52+,53?,60+,87?/m1/s1
InChIKeyNVJOUVDCBWZFDV-TWYWJOAPSA-N
MW1252.46 g/mol
LogP12.70
Rot. Bonds23

About [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate

[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 162546938) has the molecular formula C63H85F8N7O8S and a molecular weight of 1252.46 g/mol. Its IUPAC name is [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate
PubChem CID162546938
Molecular FormulaC63H85F8N7O8S
Molecular Weight1252.46 g/mol
Exact Mass1251.61
IUPAC Name[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate
SMILESCC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN5CCN(C(=O)Oc6ccc7c(c6)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C6[C@@H]7CC[C@]7(C)[C@@H](O)CC[C@@H]67)CC5)CC4)c3)c2C1
InChIInChI=1S/C63H85F8N7O8S/c1-59(2)37-50-54(51(79)38-59)55(62(66,67)68)75-78(50)42-15-19-47(56(72)81)49(36-42)74-41-13-16-43(17-14-41)85-57(82)73-26-27-76-28-30-77(31-29-76)58(83)86-44-18-20-45-40(35-44)34-39(53-46(45)23-25-60(3)48(53)21-22-52(60)80)12-9-7-5-4-6-8-10-32-87(84)33-11-24-61(64,65)63(69,70)71/h15,18-20,35-36,39,41,43,46,48,52-53,74,80H,4-14,16-17,21-34,37-38H2,1-3H3,(H2,72,81)(H,73,82)/t39?,41?,43?,46-,48+,52+,53?,60+,87?/m1/s1
InChIKeyNVJOUVDCBWZFDV-TWYWJOAPSA-N
XLogP12.70
TPSA198.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.46
LogP ≤ 512.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-(3-oxomorpholin-4-yl)piperidine-1-carboxylate
CID 175914900
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-pyrrolidin-1-ylacetate;hydrochloride
CID 162348897
2-[[(7R,8R,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 166708489
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5-tetrafluorohexylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170265953
[(7R,8R,9S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 155301541
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
CID 136501639
(7R,9S,13R,14S)-3-fluorosulfonyloxy-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 138701702
[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl] 3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]propanoate
CID 143534643
5-[[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-oxopentanoic acid
CID 162348891
2-[[1-(cyclopropylmethyl)piperidin-4-yl]amino]-4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]benzamide
CID 25101168
[(7R,8R,9S,13S,14S)-13-methyl-17-oxo-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 172551847
4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-oxocyclohexyl)amino]benzamide
CID 66952949

Frequently Asked Questions

What is the IUPAC name of [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate (CID 162546938) is [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate is CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)NCCN5CCN(C(=O)Oc6ccc7c(c6)CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C6[C@@H]7CC[C@]7(C)[C@@H](O)CC[C@@H]67)CC5)CC4)c3)c2C1.
What is the InChIKey of [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is NVJOUVDCBWZFDV-TWYWJOAPSA-N. The full InChI is InChI=1S/C63H85F8N7O8S/c1-59(2)37-50-54(51(79)38-59)55(62(66,67)68)75-78(50)42-15-19-47(56(72)81)49(36-42)74-41-13-16-43(17-14-41)85-57(82)73-26-27-76-28-30-77(31-29-76)58(83)86-44-18-20-45-40(35-44)34-39(53-46(45)23-25-60(3)48(53)21-22-52(60)80)12-9-7-5-4-6-8-10-32-87(84)33-11-24-61(64,65)63(69,70)71/h15,18-20,35-36,39,41,43,46,48,52-53,74,80H,4-14,16-17,21-34,37-38H2,1-3H3,(H2,72,81)(H,73,82)/t39?,41?,43?,46-,48+,52+,53?,60+,87?/m1/s1.
What are the key properties of [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate?
[(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 1252.46 g/mol, XLogP of 12.70, 23 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 4-[2-[[4-[2-carbamoyl-5-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]anilino]cyclohexyl]oxycarbonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 162546938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).