(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol

C36H34N2O7 — CID 162917654

IUPAC(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol
SMILESCOc1cc2ccnc3c2c(c1O)Oc1ccc(cc1)C[C@@H]1c2c(cc(OC)c(OC)c2Oc2ccc(cc2)[C@H]3O)CCN1C
InChIInChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1
InChIKeyRUJPHXSNWQFEMF-HVIPQOSHSA-N
MW606.68 g/mol
LogP6.72
Rot. Bonds3

About (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol

(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol (PubChem CID 162917654) has the molecular formula C36H34N2O7 and a molecular weight of 606.68 g/mol. Its IUPAC name is (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol.

Molecular Properties

Compound Name(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol
PubChem CID162917654
Molecular FormulaC36H34N2O7
Molecular Weight606.68 g/mol
Exact Mass606.24
IUPAC Name(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol
SMILESCOc1cc2ccnc3c2c(c1O)Oc1ccc(cc1)C[C@@H]1c2c(cc(OC)c(OC)c2Oc2ccc(cc2)[C@H]3O)CCN1C
InChIInChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1
InChIKeyRUJPHXSNWQFEMF-HVIPQOSHSA-N
XLogP6.72
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol with MolForge

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

Launch Full Analysis

Related Compounds

Columbamine
CID 72310
Jatrorrhizine
CID 72323
Octaverine
CID 68363
alpha-(3,4-Dimethoxyphenyl)-6,7-dimethoxy-1-isoquinolinemethanol
CID 275192
Jatrorrhizine Chloride
CID 371256
Stepharanine
CID 10358881
Melosmine
CID 72329
(+)-Cycleatjehenine
CID 44559029
Dehydrodiscretine
CID 155189
Demethyleneberberine
CID 363209
Isoquinolinium, 1-((4-methoxyphenyl)methyl)-2-methyl-5,6,7-trimethoxy-, iodide
CID 199654
Dehydroscoulerine
CID 14191590

Frequently Asked Questions

What is the IUPAC name of (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol?
The IUPAC name of (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol (CID 162917654) is (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol.
What is the SMILES notation for (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol?
The canonical SMILES for (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol is COc1cc2ccnc3c2c(c1O)Oc1ccc(cc1)C[C@@H]1c2c(cc(OC)c(OC)c2Oc2ccc(cc2)[C@H]3O)CCN1C.
What is the InChIKey of (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol?
The InChIKey is RUJPHXSNWQFEMF-HVIPQOSHSA-N. The full InChI is InChI=1S/C36H34N2O7/c1-38-16-14-23-19-28(42-3)34(43-4)36-29(23)26(38)17-20-5-9-24(10-6-20)44-35-30-22(18-27(41-2)33(35)40)13-15-37-31(30)32(39)21-7-11-25(45-36)12-8-21/h5-13,15,18-19,26,32,39-40H,14,16-17H2,1-4H3/t26-,32-/m1/s1.
What are the key properties of (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol?
(12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol has a molecular weight of 606.68 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,26R)-5,19,20-trimethoxy-25-methyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,8,10,13,15,18(33),19,21,28(32),29,34-tetradecaene-4,12-diol is sourced from PubChem (CID 162917654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).