methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate

C35H31NO8 — CID 146521277

IUPACmethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]23OC(c2ccccc2)=N[C@@]13O
InChIInChI=1S/C35H31NO8/c1-39-24-17-15-23(16-18-24)33-28(21-11-7-5-8-12-21)30(32(37)42-4)35(38)34(33,44-31(36-35)22-13-9-6-10-14-22)29-26(41-3)19-25(40-2)20-27(29)43-33/h5-20,28,30,38H,1-4H3/t28-,30+,33+,34-,35-/m1/s1
InChIKeyJBXWRMRRPXVAGB-SUNQKOFMSA-N
MW593.63 g/mol
LogP4.95
Rot. Bonds7

About methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate

methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate (PubChem CID 146521277) has the molecular formula C35H31NO8 and a molecular weight of 593.63 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate
PubChem CID146521277
Molecular FormulaC35H31NO8
Molecular Weight593.63 g/mol
Exact Mass593.20
IUPAC Namemethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]23OC(c2ccccc2)=N[C@@]13O
InChIInChI=1S/C35H31NO8/c1-39-24-17-15-23(16-18-24)33-28(21-11-7-5-8-12-21)30(32(37)42-4)35(38)34(33,44-31(36-35)22-13-9-6-10-14-22)29-26(41-3)19-25(40-2)20-27(29)43-33/h5-20,28,30,38H,1-4H3/t28-,30+,33+,34-,35-/m1/s1
InChIKeyJBXWRMRRPXVAGB-SUNQKOFMSA-N
XLogP4.95
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate (CID 146521277) is methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@@]23OC(c2ccccc2)=N[C@@]13O.
What is the InChIKey of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate?
The InChIKey is JBXWRMRRPXVAGB-SUNQKOFMSA-N. The full InChI is InChI=1S/C35H31NO8/c1-39-24-17-15-23(16-18-24)33-28(21-11-7-5-8-12-21)30(32(37)42-4)35(38)34(33,44-31(36-35)22-13-9-6-10-14-22)29-26(41-3)19-25(40-2)20-27(29)43-33/h5-20,28,30,38H,1-4H3/t28-,30+,33+,34-,35-/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate?
methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10,14-diphenyl-8,15-dioxa-13-azatetracyclo[7.6.0.01,12.02,7]pentadeca-2(7),3,5,13-tetraene-11-carboxylate is sourced from PubChem (CID 146521277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).