(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

C39H38N2O7 — CID 146521230

IUPAC(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESC#CCOc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@]2(C4(C)CC=C(OC)C(C)C4)Oc4cc(OC)cc(OC)c4[C@]32O)cc1
InChIInChI=1S/C39H38N2O7/c1-7-19-47-26-15-13-25(14-16-26)35-40-34-31(36(42)41-35)32(24-11-9-8-10-12-24)39(37(3)18-17-28(45-5)23(2)22-37)38(34,43)33-29(46-6)20-27(44-4)21-30(33)48-39/h1,8-17,20-21,23,32,43H,18-19,22H2,2-6H3,(H,40,41,42)/t23?,32-,37?,38+,39-/m1/s1
InChIKeyANERXDUCBIYOOO-FYASEWNNSA-N
MW646.74 g/mol
LogP5.95
Rot. Bonds8

About (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one

(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (PubChem CID 146521230) has the molecular formula C39H38N2O7 and a molecular weight of 646.74 g/mol. Its IUPAC name is (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.

Molecular Properties

Compound Name(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
PubChem CID146521230
Molecular FormulaC39H38N2O7
Molecular Weight646.74 g/mol
Exact Mass646.27
IUPAC Name(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
SMILESC#CCOc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@]2(C4(C)CC=C(OC)C(C)C4)Oc4cc(OC)cc(OC)c4[C@]32O)cc1
InChIInChI=1S/C39H38N2O7/c1-7-19-47-26-15-13-25(14-16-26)35-40-34-31(36(42)41-35)32(24-11-9-8-10-12-24)39(37(3)18-17-28(45-5)23(2)22-37)38(34,43)33-29(46-6)20-27(44-4)21-30(33)48-39/h1,8-17,20-21,23,32,43H,18-19,22H2,2-6H3,(H,40,41,42)/t23?,32-,37?,38+,39-/m1/s1
InChIKeyANERXDUCBIYOOO-FYASEWNNSA-N
XLogP5.95
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The IUPAC name of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one (CID 146521230) is (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one.
What is the SMILES notation for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The canonical SMILES for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is C#CCOc1ccc(-c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2)[C@]2(C4(C)CC=C(OC)C(C)C4)Oc4cc(OC)cc(OC)c4[C@]32O)cc1.
What is the InChIKey of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
The InChIKey is ANERXDUCBIYOOO-FYASEWNNSA-N. The full InChI is InChI=1S/C39H38N2O7/c1-7-19-47-26-15-13-25(14-16-26)35-40-34-31(36(42)41-35)32(24-11-9-8-10-12-24)39(37(3)18-17-28(45-5)23(2)22-37)38(34,43)33-29(46-6)20-27(44-4)21-30(33)48-39/h1,8-17,20-21,23,32,43H,18-19,22H2,2-6H3,(H,40,41,42)/t23?,32-,37?,38+,39-/m1/s1.
What are the key properties of (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one?
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one has a molecular weight of 646.74 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxy-1,5-dimethylcyclohex-3-en-1-yl)-8-phenyl-4-(4-prop-2-ynoxyphenyl)-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one is sourced from PubChem (CID 146521230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).