(2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one

C30H26N2O7 — CID 146520777

IUPAC(2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)COC4)cc1
InChIInChI=1S/C30H26N2O7/c1-35-19-11-9-18(10-12-19)30-25(17-7-5-4-6-8-17)24-27(31-23-15-38-16-32(23)28(24)33)29(30,34)26-21(37-3)13-20(36-2)14-22(26)39-30/h4-14,25,34H,15-16H2,1-3H3/t25-,29+,30+/m1/s1
InChIKeyVQWUJHFEEDPDPE-CPESWEKQSA-N
MW526.55 g/mol
LogP3.43
Rot. Bonds5

About (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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 146520777) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
PubChem CID146520777
Molecular FormulaC30H26N2O7
Molecular Weight526.55 g/mol
Exact Mass526.17
IUPAC Name(2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one
SMILESCOc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)COC4)cc1
InChIInChI=1S/C30H26N2O7/c1-35-19-11-9-18(10-12-19)30-25(17-7-5-4-6-8-17)24-27(31-23-15-38-16-32(23)28(24)33)29(30,34)26-21(37-3)13-20(36-2)14-22(26)39-30/h4-14,25,34H,15-16H2,1-3H3/t25-,29+,30+/m1/s1
InChIKeyVQWUJHFEEDPDPE-CPESWEKQSA-N
XLogP3.43
TPSA101.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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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Related Compounds

(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
(1S,8R,9R)-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-5-methyl-4,8-diphenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482961
(2S,10R,11R)-2-hydroxy-10-(4-methoxyphenyl)-4,6-dimethyl-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3,5,7,18-pentaen-13-one
CID 160599565
(1S,8R,9R)-4-benzyl-1-hydroxy-13,15-dimethoxy-9-(4-methoxyphenyl)-8-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-6-one
CID 146482955
1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 118627116
(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
(1R,9R,10R)-1-(hydroxymethyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxa-13,14-diazatetracyclo[7.6.0.02,7.011,15]pentadeca-2(7),3,5,11(15)-tetraen-12-one
CID 129137015
(3aR,8bR)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-1-oxo-3-phenyl-2,3-dihydrocyclopenta[b][1]benzofuran-2-carboxamide
CID 14238110
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;formic acid
CID 170732891
(1R,9S,10R,11S,14S)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8,13-dioxatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-12-one
CID 102128874
6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-8b-ol;N-methylformamide
CID 170732881
[8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate
CID 72817575

Frequently Asked Questions

What is the IUPAC name of (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one (CID 146520777) is (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one is COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)COC4)cc1.
What is the InChIKey of (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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 VQWUJHFEEDPDPE-CPESWEKQSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-35-19-11-9-18(10-12-19)30-25(17-7-5-4-6-8-17)24-27(31-23-15-38-16-32(23)28(24)33)29(30,34)26-21(37-3)13-20(36-2)14-22(26)39-30/h4-14,25,34H,15-16H2,1-3H3/t25-,29+,30+/m1/s1.
What are the key properties of (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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 526.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9,16-dioxa-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 146520777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).