methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate

C32H34N2O4 — CID 159445041

IUPACmethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(C(C)C)N[C@@]13O
InChIInChI=1S/C32H34N2O4/c1-18(2)28-33-31-25-21(5)16-20(4)17-24(25)38-30(31,23-14-12-19(3)13-15-23)26(22-10-8-7-9-11-22)27(29(35)37-6)32(31,36)34-28/h7-18,26-27,36H,1-6H3,(H,33,34)/t26-,27+,30+,31-,32-/m1/s1
InChIKeyUHEVAXGRVVSCMV-FGPZMDCMSA-N
MW510.63 g/mol
LogP5.03
Rot. Bonds4

About methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate

methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate (PubChem CID 159445041) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
PubChem CID159445041
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Namemethyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(C(C)C)N[C@@]13O
InChIInChI=1S/C32H34N2O4/c1-18(2)28-33-31-25-21(5)16-20(4)17-24(25)38-30(31,23-14-12-19(3)13-15-23)26(22-10-8-7-9-11-22)27(29(35)37-6)32(31,36)34-28/h7-18,26-27,36H,1-6H3,(H,33,34)/t26-,27+,30+,31-,32-/m1/s1
InChIKeyUHEVAXGRVVSCMV-FGPZMDCMSA-N
XLogP5.03
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-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-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate (CID 159445041) is methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(C(C)C)N[C@@]13O.
What is the InChIKey of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The InChIKey is UHEVAXGRVVSCMV-FGPZMDCMSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-18(2)28-33-31-25-21(5)16-20(4)17-24(25)38-30(31,23-14-12-19(3)13-15-23)26(22-10-8-7-9-11-22)27(29(35)37-6)32(31,36)34-28/h7-18,26-27,36H,1-6H3,(H,33,34)/t26-,27+,30+,31-,32-/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-14-propan-2-yl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate is sourced from PubChem (CID 159445041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).