(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one

C32H30N2O7 — CID 101133815

IUPAC(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O
InChIInChI=1S/C32H30N2O7/c1-37-20-16-23(40-4)28-24(17-20)41-32(19-12-13-21(38-2)22(15-19)39-3)27(18-9-6-5-7-10-18)26-29(31(28,32)36)33-25-11-8-14-34(25)30(26)35/h5-7,9-10,12-13,15-17,27,36H,8,11,14H2,1-4H3/t27-,31+,32+/m1/s1
InChIKeyIKRLRGRXCAFTKP-DUQIMVFOSA-N
MW554.60 g/mol
LogP3.89
Rot. Bonds6

About (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one

(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one (PubChem CID 101133815) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one.

Molecular Properties

Compound Name(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
PubChem CID101133815
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O
InChIInChI=1S/C32H30N2O7/c1-37-20-16-23(40-4)28-24(17-20)41-32(19-12-13-21(38-2)22(15-19)39-3)27(18-9-6-5-7-10-18)26-29(31(28,32)36)33-25-11-8-14-34(25)30(26)35/h5-7,9-10,12-13,15-17,27,36H,8,11,14H2,1-4H3/t27-,31+,32+/m1/s1
InChIKeyIKRLRGRXCAFTKP-DUQIMVFOSA-N
XLogP3.89
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one?
The IUPAC name of (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one (CID 101133815) is (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one.
What is the SMILES notation for (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one?
The canonical SMILES for (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)[C@H](c3ccccc3)c3c(nc4n(c3=O)CCC4)[C@@]21O.
What is the InChIKey of (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one?
The InChIKey is IKRLRGRXCAFTKP-DUQIMVFOSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-37-20-16-23(40-4)28-24(17-20)41-32(19-12-13-21(38-2)22(15-19)39-3)27(18-9-6-5-7-10-18)26-29(31(28,32)36)33-25-11-8-14-34(25)30(26)35/h5-7,9-10,12-13,15-17,27,36H,8,11,14H2,1-4H3/t27-,31+,32+/m1/s1.
What are the key properties of (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one?
(2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one has a molecular weight of 554.60 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,11R)-10-(3,4-dimethoxyphenyl)-2-hydroxy-4,6-dimethoxy-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one is sourced from PubChem (CID 101133815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).