(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one

C32H27N3O4S — CID 162246087

IUPAC(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4csc(C)n4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H27N3O4S/c1-17-14-18(2)26-24(15-17)39-32(21-10-12-22(38-4)13-11-21)27(20-8-6-5-7-9-20)25-28(31(26,32)37)34-29(35-30(25)36)23-16-40-19(3)33-23/h5-16,27,37H,1-4H3,(H,34,35,36)/t27-,31+,32+/m1/s1
InChIKeyZXISPJBVPPISIY-DUQIMVFOSA-N
MW549.65 g/mol
LogP5.50
Rot. Bonds4

About (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one

(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one (PubChem CID 162246087) has the molecular formula C32H27N3O4S and a molecular weight of 549.65 g/mol. Its IUPAC name is (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
PubChem CID162246087
Molecular FormulaC32H27N3O4S
Molecular Weight549.65 g/mol
Exact Mass549.17
IUPAC Name(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one
SMILESCOc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4csc(C)n4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C32H27N3O4S/c1-17-14-18(2)26-24(15-17)39-32(21-10-12-22(38-4)13-11-21)27(20-8-6-5-7-9-20)25-28(31(26,32)37)34-29(35-30(25)36)23-16-40-19(3)33-23/h5-16,27,37H,1-4H3,(H,34,35,36)/t27-,31+,32+/m1/s1
InChIKeyZXISPJBVPPISIY-DUQIMVFOSA-N
XLogP5.50
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one (CID 162246087) is (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one is COc1ccc([C@@]23Oc4cc(C)cc(C)c4[C@]2(O)c2nc(-c4csc(C)n4)[nH]c(=O)c2[C@H]3c2ccccc2)cc1.
What is the InChIKey of (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
The InChIKey is ZXISPJBVPPISIY-DUQIMVFOSA-N. The full InChI is InChI=1S/C32H27N3O4S/c1-17-14-18(2)26-24(15-17)39-32(21-10-12-22(38-4)13-11-21)27(20-8-6-5-7-9-20)25-28(31(26,32)37)34-29(35-30(25)36)23-16-40-19(3)33-23/h5-16,27,37H,1-4H3,(H,34,35,36)/t27-,31+,32+/m1/s1.
What are the key properties of (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one?
(1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one has a molecular weight of 549.65 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-1-hydroxy-9-(4-methoxyphenyl)-13,15-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11,13,15-pentaen-6-one is sourced from PubChem (CID 162246087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).