(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

C36H33N5O4S — CID 98386633

IUPAC(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
SMILESCCOc1ccc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1
InChIInChI=1S/C36H33N5O4S/c1-5-45-27-16-10-25(11-17-27)33-32-23(4)39-41(34(32)38-35-36(42)37-30-8-6-7-9-31(30)40(33)35)26-14-20-29(21-15-26)46(43,44)28-18-12-24(13-19-28)22(2)3/h6-22,33H,5H2,1-4H3,(H,37,42)/t33-/m0/s1
InChIKeyHKXUGBXVWNATOY-XIFFEERXSA-N
MW631.76 g/mol
LogP7.13
Rot. Bonds7

About (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

(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 (PubChem CID 98386633) has the molecular formula C36H33N5O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98386633
Molecular FormulaC36H33N5O4S
Molecular Weight631.76 g/mol
Exact Mass631.23
IUPAC Name(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
SMILESCCOc1ccc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1
InChIInChI=1S/C36H33N5O4S/c1-5-45-27-16-10-25(11-17-27)33-32-23(4)39-41(34(32)38-35-36(42)37-30-8-6-7-9-31(30)40(33)35)26-14-20-29(21-15-26)46(43,44)28-18-12-24(13-19-28)22(2)3/h6-22,33H,5H2,1-4H3,(H,37,42)/t33-/m0/s1
InChIKeyHKXUGBXVWNATOY-XIFFEERXSA-N
XLogP7.13
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@H]2c3c(C)nn(-c4ccc(S(=O)(=O)c5ccc(C(C)C)cc5)cc4)c3N=C3C(=O)Nc4ccccc4N32)cc1.
What is the InChIKey of (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?
The InChIKey is HKXUGBXVWNATOY-XIFFEERXSA-N. The full InChI is InChI=1S/C36H33N5O4S/c1-5-45-27-16-10-25(11-17-27)33-32-23(4)39-41(34(32)38-35-36(42)37-30-8-6-7-9-31(30)40(33)35)26-14-20-29(21-15-26)46(43,44)28-18-12-24(13-19-28)22(2)3/h6-22,33H,5H2,1-4H3,(H,37,42)/t33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 631.76 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98386633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).