4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol

C39H42N2O8 — CID 85193497

IUPAC4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
SMILESCOc1cc2c(cc1O)C1Cc3c(Oc4c(OC)cc5c6c4-c4c(ccc(OC)c4OC)CC6N(C)CC5)cc(OC)c(O)c3C(C2)N1C
InChIInChI=1S/C39H42N2O8/c1-40-11-10-20-14-32(47-6)39(36-33(20)25(40)12-19-8-9-28(44-3)38(48-7)34(19)36)49-29-18-31(46-5)37(43)35-23(29)16-24-22-17-27(42)30(45-4)15-21(22)13-26(35)41(24)2/h8-9,14-15,17-18,24-26,42-43H,10-13,16H2,1-7H3
InChIKeyRJVZKUJHGBUQBK-UHFFFAOYSA-N
MW666.77 g/mol
LogP6.51
Rot. Bonds7

About 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol

4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol (PubChem CID 85193497) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol.

Molecular Properties

Compound Name4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
PubChem CID85193497
Molecular FormulaC39H42N2O8
Molecular Weight666.77 g/mol
Exact Mass666.29
IUPAC Name4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
SMILESCOc1cc2c(cc1O)C1Cc3c(Oc4c(OC)cc5c6c4-c4c(ccc(OC)c4OC)CC6N(C)CC5)cc(OC)c(O)c3C(C2)N1C
InChIInChI=1S/C39H42N2O8/c1-40-11-10-20-14-32(47-6)39(36-33(20)25(40)12-19-8-9-28(44-3)38(48-7)34(19)36)49-29-18-31(46-5)37(43)35-23(29)16-24-22-17-27(42)30(45-4)15-21(22)13-26(35)41(24)2/h8-9,14-15,17-18,24-26,42-43H,10-13,16H2,1-7H3
InChIKeyRJVZKUJHGBUQBK-UHFFFAOYSA-N
XLogP6.51
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.77
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol with MolForge

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Related Compounds

6-[(1-hydroxy-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]-4,12,13-trimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-3-ol
CID 163035998
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol
CID 71261649
1-[[3,4-dimethoxy-2-[(1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl)oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 163026863
2-methoxy-6,11-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 162992620
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(6aS)-8-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
CID 10484580
8-[4-[(5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol
CID 85237477
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378683

Frequently Asked Questions

What is the IUPAC name of 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol?
The IUPAC name of 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol (CID 85193497) is 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol.
What is the SMILES notation for 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol?
The canonical SMILES for 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol is COc1cc2c(cc1O)C1Cc3c(Oc4c(OC)cc5c6c4-c4c(ccc(OC)c4OC)CC6N(C)CC5)cc(OC)c(O)c3C(C2)N1C.
What is the InChIKey of 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol?
The InChIKey is RJVZKUJHGBUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-40-11-10-20-14-32(47-6)39(36-33(20)25(40)12-19-8-9-28(44-3)38(48-7)34(19)36)49-29-18-31(46-5)37(43)35-23(29)16-24-22-17-27(42)30(45-4)15-21(22)13-26(35)41(24)2/h8-9,14-15,17-18,24-26,42-43H,10-13,16H2,1-7H3.
What are the key properties of 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol?
4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol has a molecular weight of 666.77 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol is sourced from PubChem (CID 85193497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).