(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol

C37H30N2O6 — CID 146482943

IUPAC(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol
SMILESC#CCOc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]21O
InChIInChI=1S/C37H30N2O6/c1-5-20-44-35-30-31(23-12-8-6-9-13-23)37(25-16-18-26(41-2)19-17-25)36(40,32-28(43-4)21-27(42-3)22-29(32)45-37)33(30)38-34(39-35)24-14-10-7-11-15-24/h1,6-19,21-22,31,40H,20H2,2-4H3/t31-,36+,37+/m1/s1
InChIKeyFEZRHVRPBWGQOA-YCVOQXJTSA-N
MW598.66 g/mol
LogP5.85
Rot. Bonds8

About (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol

(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol (PubChem CID 146482943) has the molecular formula C37H30N2O6 and a molecular weight of 598.66 g/mol. Its IUPAC name is (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol.

Molecular Properties

Compound Name(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol
PubChem CID146482943
Molecular FormulaC37H30N2O6
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol
SMILESC#CCOc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]21O
InChIInChI=1S/C37H30N2O6/c1-5-20-44-35-30-31(23-12-8-6-9-13-23)37(25-16-18-26(41-2)19-17-25)36(40,32-28(43-4)21-27(42-3)22-29(32)45-37)33(30)38-34(39-35)24-14-10-7-11-15-24/h1,6-19,21-22,31,40H,20H2,2-4H3/t31-,36+,37+/m1/s1
InChIKeyFEZRHVRPBWGQOA-YCVOQXJTSA-N
XLogP5.85
TPSA92.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol?
The IUPAC name of (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol (CID 146482943) is (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol.
What is the SMILES notation for (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol?
The canonical SMILES for (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol is C#CCOc1nc(-c2ccccc2)nc2c1[C@@H](c1ccccc1)[C@]1(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]21O.
What is the InChIKey of (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol?
The InChIKey is FEZRHVRPBWGQOA-YCVOQXJTSA-N. The full InChI is InChI=1S/C37H30N2O6/c1-5-20-44-35-30-31(23-12-8-6-9-13-23)37(25-16-18-26(41-2)19-17-25)36(40,32-28(43-4)21-27(42-3)22-29(32)45-37)33(30)38-34(39-35)24-14-10-7-11-15-24/h1,6-19,21-22,31,40H,20H2,2-4H3/t31-,36+,37+/m1/s1.
What are the key properties of (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol?
(1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol has a molecular weight of 598.66 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-13,15-dimethoxy-9-(4-methoxyphenyl)-4,8-diphenyl-6-prop-2-ynoxy-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaen-1-ol is sourced from PubChem (CID 146482943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).