4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane

C162H193F3N14O17 — CID 160979163

IUPAC4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane
SMILESC.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)N4CCN(C(=O)c5cc(CC6=NCC(=O)c7ccccc76)ccc5F)CC4)cc3)C[C@@]21C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)C[C@@]21C.C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C[C@]12C
InChIInChI=1S/C60H71FN6O8.C55H61FN4O5.C45H53FN4O4.2CH4/c1-4-24-60(73)25-23-51-48-20-16-42-37-44(68)19-21-45(42)56(48)50(38-59(51,60)2)41-14-17-43(18-15-41)65(3)27-9-5-6-12-54(69)62-26-32-74-33-34-75-39-55(70)66-28-30-67(31-29-66)58(72)49-35-40(13-22-52(49)61)36-53-46-10-7-8-11-47(46)57(71)64-63-53;1-4-24-55(65)25-23-47-44-20-16-38-33-40(61)19-21-41(38)52(44)46(34-54(47,55)2)37-14-17-39(18-15-37)58(3)26-9-5-6-12-51(63)59-27-29-60(30-28-59)53(64)45-31-36(13-22-48(45)56)32-49-42-10-7-8-11-43(42)50(62)35-57-49;1-28-12-18-38-36-16-14-30-26-32(51)15-17-33(30)42(36)31(27-45(28,38)2)8-4-3-5-11-41(52)49-20-22-50(23-21-49)44(54)37-24-29(13-19-39(37)46)25-40-34-9-6-7-10-35(34)43(53)48-47-40;;/h7-8,10-11,13-15,17-18,22,35,37,48,50-51,73H,5-6,9,12,16,19-21,23,25-34,36,38-39H2,1-3H3,(H,62,69)(H,64,71);7-8,10-11,13-15,17-18,22,31,33,44,46-47,65H,5-6,9,12,16,19-21,23,25-30,32,34-35H2,1-3H3;6-7,9-10,13,19,24,26,28,31,36,38H,3-5,8,11-12,14-18,20-23,25,27H2,1-2H3,(H,48,53);2*1H4/t48-,50+,51-,59-,60-;44-,46+,47-,54-,55-;28-,31-,36-,38-,45+;;/m000../s1
InChIKeySZHAKUINLAOEHR-NFCLOEIQSA-N
MW2665.40 g/mol
LogP25.35
Rot. Bonds39

About 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane

4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane (PubChem CID 160979163) has the molecular formula C162H193F3N14O17 and a molecular weight of 2665.40 g/mol. Its IUPAC name is 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane.

Molecular Properties

Compound Name4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane
PubChem CID160979163
Molecular FormulaC162H193F3N14O17
Molecular Weight2665.40 g/mol
Exact Mass2663.46
IUPAC Name4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane
SMILESC.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)N4CCN(C(=O)c5cc(CC6=NCC(=O)c7ccccc76)ccc5F)CC4)cc3)C[C@@]21C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)C[C@@]21C.C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C[C@]12C
InChIInChI=1S/C60H71FN6O8.C55H61FN4O5.C45H53FN4O4.2CH4/c1-4-24-60(73)25-23-51-48-20-16-42-37-44(68)19-21-45(42)56(48)50(38-59(51,60)2)41-14-17-43(18-15-41)65(3)27-9-5-6-12-54(69)62-26-32-74-33-34-75-39-55(70)66-28-30-67(31-29-66)58(72)49-35-40(13-22-52(49)61)36-53-46-10-7-8-11-47(46)57(71)64-63-53;1-4-24-55(65)25-23-47-44-20-16-38-33-40(61)19-21-41(38)52(44)46(34-54(47,55)2)37-14-17-39(18-15-37)58(3)26-9-5-6-12-51(63)59-27-29-60(30-28-59)53(64)45-31-36(13-22-48(45)56)32-49-42-10-7-8-11-43(42)50(62)35-57-49;1-28-12-18-38-36-16-14-30-26-32(51)15-17-33(30)42(36)31(27-45(28,38)2)8-4-3-5-11-41(52)49-20-22-50(23-21-49)44(54)37-24-29(13-19-39(37)46)25-40-34-9-6-7-10-35(34)43(53)48-47-40;;/h7-8,10-11,13-15,17-18,22,35,37,48,50-51,73H,5-6,9,12,16,19-21,23,25-34,36,38-39H2,1-3H3,(H,62,69)(H,64,71);7-8,10-11,13-15,17-18,22,31,33,44,46-47,65H,5-6,9,12,16,19-21,23,25-30,32,34-35H2,1-3H3;6-7,9-10,13,19,24,26,28,31,36,38H,3-5,8,11-12,14-18,20-23,25,27H2,1-2H3,(H,48,53);2*1H4/t48-,50+,51-,59-,60-;44-,46+,47-,54-,55-;28-,31-,36-,38-,45+;;/m000../s1
InChIKeySZHAKUINLAOEHR-NFCLOEIQSA-N
XLogP25.35
TPSA388.50 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds39
Heavy Atoms196
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002665.40
LogP ≤ 525.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane?
The IUPAC name of 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane (CID 160979163) is 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane.
What is the SMILES notation for 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane?
The canonical SMILES for 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane is C.C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)N4CCN(C(=O)c5cc(CC6=NCC(=O)c7ccccc76)ccc5F)CC4)cc3)C[C@@]21C.CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC(=O)NCCOCCOCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)cc3)C[C@@]21C.C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CCCCCC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C[C@]12C.
What is the InChIKey of 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane?
The InChIKey is SZHAKUINLAOEHR-NFCLOEIQSA-N. The full InChI is InChI=1S/C60H71FN6O8.C55H61FN4O5.C45H53FN4O4.2CH4/c1-4-24-60(73)25-23-51-48-20-16-42-37-44(68)19-21-45(42)56(48)50(38-59(51,60)2)41-14-17-43(18-15-41)65(3)27-9-5-6-12-54(69)62-26-32-74-33-34-75-39-55(70)66-28-30-67(31-29-66)58(72)49-35-40(13-22-52(49)61)36-53-46-10-7-8-11-47(46)57(71)64-63-53;1-4-24-55(65)25-23-47-44-20-16-38-33-40(61)19-21-41(38)52(44)46(34-54(47,55)2)37-14-17-39(18-15-37)58(3)26-9-5-6-12-51(63)59-27-29-60(30-28-59)53(64)45-31-36(13-22-48(45)56)32-49-42-10-7-8-11-43(42)50(62)35-57-49;1-28-12-18-38-36-16-14-30-26-32(51)15-17-33(30)42(36)31(27-45(28,38)2)8-4-3-5-11-41(52)49-20-22-50(23-21-49)44(54)37-24-29(13-19-39(37)46)25-40-34-9-6-7-10-35(34)43(53)48-47-40;;/h7-8,10-11,13-15,17-18,22,35,37,48,50-51,73H,5-6,9,12,16,19-21,23,25-34,36,38-39H2,1-3H3,(H,62,69)(H,64,71);7-8,10-11,13-15,17-18,22,31,33,44,46-47,65H,5-6,9,12,16,19-21,23,25-30,32,34-35H2,1-3H3;6-7,9-10,13,19,24,26,28,31,36,38H,3-5,8,11-12,14-18,20-23,25,27H2,1-2H3,(H,48,53);2*1H4/t48-,50+,51-,59-,60-;44-,46+,47-,54-,55-;28-,31-,36-,38-,45+;;/m000../s1.
What are the key properties of 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane?
4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane has a molecular weight of 2665.40 g/mol, XLogP of 25.35, 39 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[6-[(8S,11S,13R,14S,17S)-13,17-dimethyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]hexanoyl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;1-[[4-fluoro-3-[4-[6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanoyl]piperazine-1-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one;N-[2-[2-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]hexanamide;methane is sourced from PubChem (CID 160979163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).