[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C57H75ClF5N7O7S — CID 126628375

IUPAC[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)Oc3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C57H75ClF5N7O7S/c1-36-33-65-45(37(2)49(36)75-6)35-70-34-39(48-50(58)66-52(64)67-51(48)70)18-13-14-28-76-53(72)68(4)26-27-69(5)54(73)77-41-19-20-42-40(32-41)31-38(47-43(42)23-25-55(3)44(47)21-22-46(55)71)17-12-10-8-7-9-11-15-29-78(74)30-16-24-56(59,60)57(61,62)63/h19-20,32-34,38,43-44,46-47,71H,7-12,14-17,21-31,35H2,1-6H3,(H2,64,66,67)/t38-,43-,44+,46+,47-,55+,78?/m1/s1
InChIKeyQITDWPXWVGCKOH-SEKWPRJESA-N
MW1132.78 g/mol
LogP11.97
Rot. Bonds23

About [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 126628375) has the molecular formula C57H75ClF5N7O7S and a molecular weight of 1132.78 g/mol. Its IUPAC name is [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID126628375
Molecular FormulaC57H75ClF5N7O7S
Molecular Weight1132.78 g/mol
Exact Mass1131.51
IUPAC Name[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)Oc3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C57H75ClF5N7O7S/c1-36-33-65-45(37(2)49(36)75-6)35-70-34-39(48-50(58)66-52(64)67-51(48)70)18-13-14-28-76-53(72)68(4)26-27-69(5)54(73)77-41-19-20-42-40(32-41)31-38(47-43(42)23-25-55(3)44(47)21-22-46(55)71)17-12-10-8-7-9-11-15-29-78(74)30-16-24-56(59,60)57(61,62)63/h19-20,32-34,38,43-44,46-47,71H,7-12,14-17,21-31,35H2,1-6H3,(H2,64,66,67)/t38-,43-,44+,46+,47-,55+,78?/m1/s1
InChIKeyQITDWPXWVGCKOH-SEKWPRJESA-N
XLogP11.97
TPSA175.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.78
LogP ≤ 511.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 126628375) is [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is COc1c(C)cnc(Cn2cc(C#CCCOC(=O)N(C)CCN(C)C(=O)Oc3ccc4c(c3)C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]3[C@@H]4CC[C@]4(C)[C@@H](O)CC[C@@H]34)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is QITDWPXWVGCKOH-SEKWPRJESA-N. The full InChI is InChI=1S/C57H75ClF5N7O7S/c1-36-33-65-45(37(2)49(36)75-6)35-70-34-39(48-50(58)66-52(64)67-51(48)70)18-13-14-28-76-53(72)68(4)26-27-69(5)54(73)77-41-19-20-42-40(32-41)31-38(47-43(42)23-25-55(3)44(47)21-22-46(55)71)17-12-10-8-7-9-11-15-29-78(74)30-16-24-56(59,60)57(61,62)63/h19-20,32-34,38,43-44,46-47,71H,7-12,14-17,21-31,35H2,1-6H3,(H2,64,66,67)/t38-,43-,44+,46+,47-,55+,78?/m1/s1.
What are the key properties of [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?
[(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1132.78 g/mol, XLogP of 11.97, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] N-[2-[4-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]but-3-ynoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 126628375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).