[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate

C41H34N6O9S2 — CID 99679269

IUPAC[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C41H34N6O9S2/c1-24(2)26-12-17-30(18-13-26)57(51,52)31-19-15-28(16-20-31)46-39-37(25(3)44-46)38(45-34-11-6-5-10-33(34)42-41(48)40(45)43-39)27-14-21-35(36(22-27)55-4)56-58(53,54)32-9-7-8-29(23-32)47(49)50/h5-24,38H,1-4H3,(H,42,48)/t38-/m1/s1
InChIKeyZHWWFMUSRAUIRN-KXQOOQHDSA-N
MW818.89 g/mol
LogP7.41
Rot. Bonds10

About [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate

[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 99679269) has the molecular formula C41H34N6O9S2 and a molecular weight of 818.89 g/mol. Its IUPAC name is [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate
PubChem CID99679269
Molecular FormulaC41H34N6O9S2
Molecular Weight818.89 g/mol
Exact Mass818.18
IUPAC Name[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate
SMILESCOc1cc([C@@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C41H34N6O9S2/c1-24(2)26-12-17-30(18-13-26)57(51,52)31-19-15-28(16-20-31)46-39-37(25(3)44-46)38(45-34-11-6-5-10-33(34)42-41(48)40(45)43-39)27-14-21-35(36(22-27)55-4)56-58(53,54)32-9-7-8-29(23-32)47(49)50/h5-24,38H,1-4H3,(H,42,48)/t38-/m1/s1
InChIKeyZHWWFMUSRAUIRN-KXQOOQHDSA-N
XLogP7.41
TPSA192.40 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate with MolForge

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Related Compounds

(17S)-17-[4-(difluoromethoxy)-3-methoxyphenyl]-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 99668773
17-(3,4-diethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 4829885
(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 97354244
[2-methoxy-4-[15-methyl-13-(4-nitrophenyl)-9-oxo-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4103626
17-(3,4-dichlorophenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 4558677
(17S)-17-(4-ethoxyphenyl)-15-methyl-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 98386633
15-methyl-17-(3-nitrophenyl)-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 3273364
(17R)-17-(4-chloro-3-nitrophenyl)-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 2425580
(17S)-17-[4-(difluoromethoxy)phenyl]-15-methyl-13-(4-nitrophenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-one
CID 2425597
(17S)-N-(2,3-dimethylphenyl)-15-methyl-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
CID 136791622
(17S)-15-methyl-N-(2-methylphenyl)-13-phenyl-17-(4-propan-2-ylphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
CID 136792686
(17S)-N-(2,4-dimethylphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-9-imine
CID 136846237

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate (CID 99679269) is [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate is COc1cc([C@@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is ZHWWFMUSRAUIRN-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H34N6O9S2/c1-24(2)26-12-17-30(18-13-26)57(51,52)31-19-15-28(16-20-31)46-39-37(25(3)44-46)38(45-34-11-6-5-10-33(34)42-41(48)40(45)43-39)27-14-21-35(36(22-27)55-4)56-58(53,54)32-9-7-8-29(23-32)47(49)50/h5-24,38H,1-4H3,(H,42,48)/t38-/m1/s1.
What are the key properties of [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate?
[2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 818.89 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(17R)-15-methyl-9-oxo-13-[4-(4-propan-2-ylphenyl)sulfonylphenyl]-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,10,12(16),14-hexaen-17-yl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 99679269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).