(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

C44H40N2O11 — CID 163070816

IUPAC(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc(OC)c2c(c1OC)[C@@H](O[C@H]1c3c(OC)c(OC)cc(OC)c3-c3ccc4cc5c(cc4c3N1C)OCO5)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C44H40N2O11/c1-45-39-23(11-9-21-13-27-29(15-25(21)39)55-19-53-27)35-31(47-3)17-33(49-5)41(51-7)37(35)43(45)57-44-38-36(32(48-4)18-34(50-6)42(38)52-8)24-12-10-22-14-28-30(56-20-54-28)16-26(22)40(24)46(44)2/h9-18,43-44H,19-20H2,1-8H3/t43-,44+
InChIKeyORNANJMWOIBEIO-PIYFIQLCSA-N
MW772.81 g/mol
LogP8.45
Rot. Bonds8

About (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (PubChem CID 163070816) has the molecular formula C44H40N2O11 and a molecular weight of 772.81 g/mol. Its IUPAC name is (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.

Molecular Properties

Compound Name(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID163070816
Molecular FormulaC44H40N2O11
Molecular Weight772.81 g/mol
Exact Mass772.26
IUPAC Name(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc(OC)c2c(c1OC)[C@@H](O[C@H]1c3c(OC)c(OC)cc(OC)c3-c3ccc4cc5c(cc4c3N1C)OCO5)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C44H40N2O11/c1-45-39-23(11-9-21-13-27-29(15-25(21)39)55-19-53-27)35-31(47-3)17-33(49-5)41(51-7)37(35)43(45)57-44-38-36(32(48-4)18-34(50-6)42(38)52-8)24-12-10-22-14-28-30(56-20-54-28)16-26(22)40(24)46(44)2/h9-18,43-44H,19-20H2,1-8H3/t43-,44+
InChIKeyORNANJMWOIBEIO-PIYFIQLCSA-N
XLogP8.45
TPSA108.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.81
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine with MolForge

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Related Compounds

(23R)-15-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaen-23-ol
CID 163171748
1,2-dimethoxy-12-methyl-13-pentan-2-yloxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
CID 24811394
11,15,23-trimethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14,16,21-octaene
CID 14847271
12-methoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 11726211
4-[2-(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)ethenyl]-2-methoxyphenol
CID 76514522
24-methyl-23-propan-2-yloxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
CID 71530458
tert-butyl-[3-(2-methoxy-12-methyl-1-phenylmethoxy-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)propoxy]-dimethylsilane
CID 15518231
2-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)ethyl acetate
CID 162909352
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
2-methoxy-13-(4-methoxyphenyl)-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-1-one
CID 102238774
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501

Frequently Asked Questions

What is the IUPAC name of (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The IUPAC name of (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (CID 163070816) is (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.
What is the SMILES notation for (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The canonical SMILES for (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is COc1cc(OC)c2c(c1OC)[C@@H](O[C@H]1c3c(OC)c(OC)cc(OC)c3-c3ccc4cc5c(cc4c3N1C)OCO5)N(C)c1c-2ccc2cc3c(cc12)OCO3.
What is the InChIKey of (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The InChIKey is ORNANJMWOIBEIO-PIYFIQLCSA-N. The full InChI is InChI=1S/C44H40N2O11/c1-45-39-23(11-9-21-13-27-29(15-25(21)39)55-19-53-27)35-31(47-3)17-33(49-5)41(51-7)37(35)43(45)57-44-38-36(32(48-4)18-34(50-6)42(38)52-8)24-12-10-22-14-28-30(56-20-54-28)16-26(22)40(24)46(44)2/h9-18,43-44H,19-20H2,1-8H3/t43-,44+.
What are the key properties of (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
(13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine has a molecular weight of 772.81 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-1,2,4-trimethoxy-12-methyl-13-[[(13R)-1,2,4-trimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]oxy]-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is sourced from PubChem (CID 163070816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).