(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one

C32H30N2O8 — CID 162955412

IUPAC(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one
SMILESCOc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C2=C(C(=O)N4CCC[C@H]4N2)[C@H]3c2ccccc2)OCO5)cc1OC
InChIInChI=1S/C32H30N2O8/c1-37-19-12-11-18(14-20(19)38-2)32-25(17-8-5-4-6-9-17)24-29(33-23-10-7-13-34(23)30(24)35)31(32,36)26-21(42-32)15-22-27(28(26)39-3)41-16-40-22/h4-6,8-9,11-12,14-15,23,25,33,36H,7,10,13,16H2,1-3H3/t23-,25+,31-,32-/m0/s1
InChIKeySRRKMMBCCMRHEJ-FSVRQJTBSA-N
MW570.60 g/mol
LogP3.52
Rot. Bonds5

About (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one

(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one (PubChem CID 162955412) has the molecular formula C32H30N2O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one.

Molecular Properties

Compound Name(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one
PubChem CID162955412
Molecular FormulaC32H30N2O8
Molecular Weight570.60 g/mol
Exact Mass570.20
IUPAC Name(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one
SMILESCOc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C2=C(C(=O)N4CCC[C@H]4N2)[C@H]3c2ccccc2)OCO5)cc1OC
InChIInChI=1S/C32H30N2O8/c1-37-19-12-11-18(14-20(19)38-2)32-25(17-8-5-4-6-9-17)24-29(33-23-10-7-13-34(23)30(24)35)31(32,36)26-21(42-32)15-22-27(28(26)39-3)41-16-40-22/h4-6,8-9,11-12,14-15,23,25,33,36H,7,10,13,16H2,1-3H3/t23-,25+,31-,32-/m0/s1
InChIKeySRRKMMBCCMRHEJ-FSVRQJTBSA-N
XLogP3.52
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one with MolForge

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Related Compounds

(10S,11R,12R,13S,14R)-14-(3,4-dimethoxyphenyl)-10,11-dihydroxy-8-methoxy-N,N-dimethyl-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxamide
CID 101108957
(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
methyl 10,11-dihydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
CID 75116656
methyl (10S,11R,12R,13S,14R)-11-acetyloxy-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8-triene-12-carboxylate
CID 10554633
3a-(3,4-dimethoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 163104968
(3aR,8bS)-3a-(3,4-dimethoxyphenyl)-1,8b-dihydroxy-6,8-dimethoxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 129316971
(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
(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
(5R,5aR,8aR,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 15108762
(5R,9R)-9-(3,4-dimethoxyphenyl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90658525
5-[(3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole
CID 637889
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one?
The IUPAC name of (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one (CID 162955412) is (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one.
What is the SMILES notation for (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one?
The canonical SMILES for (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one is COc1ccc([C@@]23Oc4cc5c(c(OC)c4[C@]2(O)C2=C(C(=O)N4CCC[C@H]4N2)[C@H]3c2ccccc2)OCO5)cc1OC.
What is the InChIKey of (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one?
The InChIKey is SRRKMMBCCMRHEJ-FSVRQJTBSA-N. The full InChI is InChI=1S/C32H30N2O8/c1-37-19-12-11-18(14-20(19)38-2)32-25(17-8-5-4-6-9-17)24-29(33-23-10-7-13-34(23)30(24)35)31(32,36)26-21(42-32)15-22-27(28(26)39-3)41-16-40-22/h4-6,8-9,11-12,14-15,23,25,33,36H,7,10,13,16H2,1-3H3/t23-,25+,31-,32-/m0/s1.
What are the key properties of (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one?
(1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one has a molecular weight of 570.60 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,11R,12R)-12-(3,4-dimethoxyphenyl)-1-hydroxy-21-methoxy-11-phenyl-13,17,19-trioxa-3,8-diazahexacyclo[10.10.0.02,10.04,8.014,22.016,20]docosa-2(10),14,16(20),21-tetraen-9-one is sourced from PubChem (CID 162955412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).