7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

C164H119N7O35 — CID 157396336

IUPAC7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc2oc(=O)c3c(c(-c4ccc(C)c(O)c4)c4c5cc(C)c(O)cc5ccn43)c2cc1O.Cc1cc(C)c(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)c3c4cc(O)c(O)cc4ccn3c12
InChIInChI=1S/C29H23NO5.C28H21NO6.C28H21NO5.C27H20N2O5.C27H19NO6.C25H15NO8/c1-13-7-14(2)22(32)11-18(13)25-26-20-9-16(4)23(33)12-24(20)35-29(34)28(26)30-6-5-17-10-21(31)15(3)8-19(17)27(25)30;1-13-4-5-16(10-19(13)30)24-25-18-11-21(32)23(34-3)12-22(18)35-28(33)27(25)29-7-6-15-9-20(31)14(2)8-17(15)26(24)29;1-13-4-5-17(11-20(13)30)24-25-19-9-15(3)22(32)12-23(19)34-28(33)27(25)29-7-6-16-10-21(31)14(2)8-18(16)26(24)29;1-12-3-4-15(9-19(12)30)23-24-17-10-21(32)22(33)11-18(17)28-27(34)26(24)29-6-5-14-8-20(31)13(2)7-16(14)25(23)29;1-12-3-4-15(9-18(12)29)23-24-17-10-20(31)21(32)11-22(17)34-27(33)26(24)28-6-5-14-8-19(30)13(2)7-16(14)25(23)28;27-14-2-1-11(6-15(14)28)21-22-13-8-18(31)19(32)9-20(13)34-25(33)24(22)26-4-3-10-5-16(29)17(30)7-12(10)23(21)26/h5-12,31-33H,1-4H3;4-12,30-32H,1-3H3;4-12,30-32H,1-3H3;3-11,30-33H,1-2H3,(H,28,34);3-11,29-32H,1-2H3;1-9,27-32H
InChIKeyBMPOHTSWAXNURE-UHFFFAOYSA-N
MW2747.77 g/mol
LogP33.10
Rot. Bonds7

About 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (PubChem CID 157396336) has the molecular formula C164H119N7O35 and a molecular weight of 2747.77 g/mol. Its IUPAC name is 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.

Molecular Properties

Compound Name7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
PubChem CID157396336
Molecular FormulaC164H119N7O35
Molecular Weight2747.77 g/mol
Exact Mass2745.77
IUPAC Name7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
SMILESCOc1cc2oc(=O)c3c(c(-c4ccc(C)c(O)c4)c4c5cc(C)c(O)cc5ccn43)c2cc1O.Cc1cc(C)c(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)c3c4cc(O)c(O)cc4ccn3c12
InChIInChI=1S/C29H23NO5.C28H21NO6.C28H21NO5.C27H20N2O5.C27H19NO6.C25H15NO8/c1-13-7-14(2)22(32)11-18(13)25-26-20-9-16(4)23(33)12-24(20)35-29(34)28(26)30-6-5-17-10-21(31)15(3)8-19(17)27(25)30;1-13-4-5-16(10-19(13)30)24-25-18-11-21(32)23(34-3)12-22(18)35-28(33)27(25)29-7-6-15-9-20(31)14(2)8-17(15)26(24)29;1-13-4-5-17(11-20(13)30)24-25-19-9-15(3)22(32)12-23(19)34-28(33)27(25)29-7-6-16-10-21(31)14(2)8-18(16)26(24)29;1-12-3-4-15(9-19(12)30)23-24-17-10-21(32)22(33)11-18(17)28-27(34)26(24)29-6-5-14-8-20(31)13(2)7-16(14)25(23)29;1-12-3-4-15(9-18(12)29)23-24-17-10-20(31)21(32)11-22(17)34-27(33)26(24)28-6-5-14-8-19(30)13(2)7-16(14)25(23)28;27-14-2-1-11(6-15(14)28)21-22-13-8-18(31)19(32)9-20(13)34-25(33)24(22)26-4-3-10-5-16(29)17(30)7-12(10)23(21)26/h5-12,31-33H,1-4H3;4-12,30-32H,1-3H3;4-12,30-32H,1-3H3;3-11,30-33H,1-2H3,(H,28,34);3-11,29-32H,1-2H3;1-9,27-32H
InChIKeyBMPOHTSWAXNURE-UHFFFAOYSA-N
XLogP33.10
TPSA684.89 Ų
H-Bond Donors24
H-Bond Acceptors41
Rotatable Bonds7
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002747.77
LogP ≤ 533.10
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The IUPAC name of 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (CID 157396336) is 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.
What is the SMILES notation for 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The canonical SMILES for 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is COc1cc2oc(=O)c3c(c(-c4ccc(C)c(O)c4)c4c5cc(C)c(O)cc5ccn43)c2cc1O.Cc1cc(C)c(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(C)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.Cc1ccc(-c2c3c4cc(O)c(O)cc4oc(=O)c3n3ccc4cc(O)c(C)cc4c23)cc1O.O=c1oc2cc(O)c(O)cc2c2c(-c3ccc(O)c(O)c3)c3c4cc(O)c(O)cc4ccn3c12.
What is the InChIKey of 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
The InChIKey is BMPOHTSWAXNURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5.C28H21NO6.C28H21NO5.C27H20N2O5.C27H19NO6.C25H15NO8/c1-13-7-14(2)22(32)11-18(13)25-26-20-9-16(4)23(33)12-24(20)35-29(34)28(26)30-6-5-17-10-21(31)15(3)8-19(17)27(25)30;1-13-4-5-16(10-19(13)30)24-25-18-11-21(32)23(34-3)12-22(18)35-28(33)27(25)29-7-6-15-9-20(31)14(2)8-17(15)26(24)29;1-13-4-5-17(11-20(13)30)24-25-19-9-15(3)22(32)12-23(19)34-28(33)27(25)29-7-6-16-10-21(31)14(2)8-18(16)26(24)29;1-12-3-4-15(9-19(12)30)23-24-17-10-21(32)22(33)11-18(17)28-27(34)26(24)29-6-5-14-8-20(31)13(2)7-16(14)25(23)29;1-12-3-4-15(9-18(12)29)23-24-17-10-20(31)21(32)11-22(17)34-27(33)26(24)28-6-5-14-8-19(30)13(2)7-16(14)25(23)28;27-14-2-1-11(6-15(14)28)21-22-13-8-18(31)19(32)9-20(13)34-25(33)24(22)26-4-3-10-5-16(29)17(30)7-12(10)23(21)26/h5-12,31-33H,1-4H3;4-12,30-32H,1-3H3;4-12,30-32H,1-3H3;3-11,30-33H,1-2H3,(H,28,34);3-11,29-32H,1-2H3;1-9,27-32H.
What are the key properties of 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?
7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one has a molecular weight of 2747.77 g/mol, XLogP of 33.10, 7 rotatable bonds, 24 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihydroxy-12-(5-hydroxy-2,4-dimethylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;7,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-8,16-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5(10),6,8,12,14(19),15,17,20-nonaen-3-one;8,17-dihydroxy-12-(3-hydroxy-4-methylphenyl)-7-methoxy-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-1,4-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;7,8,17-trihydroxy-12-(3-hydroxy-4-methylphenyl)-16-methyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is sourced from PubChem (CID 157396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).