9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol

C36H36N2O6 — CID 14313500

IUPAC9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol
SMILESCOc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(OC)c(c1)-c1cc(ccc1O)CC3=NCC2)N(C)CC4
InChIInChI=1S/C36H36N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,28,39-40H,9-12,15-16H2,1-4H3
InChIKeyLXOXPADJOFAXCJ-UHFFFAOYSA-N
MW592.69 g/mol
LogP6.26
Rot. Bonds3

About 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol

9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol (PubChem CID 14313500) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol.

Molecular Properties

Compound Name9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol
PubChem CID14313500
Molecular FormulaC36H36N2O6
Molecular Weight592.69 g/mol
Exact Mass592.26
IUPAC Name9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol
SMILESCOc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(OC)c(c1)-c1cc(ccc1O)CC3=NCC2)N(C)CC4
InChIInChI=1S/C36H36N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,28,39-40H,9-12,15-16H2,1-4H3
InChIKeyLXOXPADJOFAXCJ-UHFFFAOYSA-N
XLogP6.26
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-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

10,15,26-trimethoxy-20-methyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(31),3,7(36),8,10,13(35),14,16,23(34),24,26,29,32-tridecaen-14-ol
CID 163057353
(1R,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
CID 10651552
(8S,21R)-16,27-dimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
CID 14527218
(9R,27R)-4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
CID 162985076
(1S,16R)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
CID 14947
(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol;hydrate
CID 139795508
azane;(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
CID 66978903
(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol
CID 162966091
(1R,16S)-10-methoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21,25-triol
CID 162935939
(8S,21S)-16,26,27-trimethoxy-7,22-dimethyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-13-ol
CID 14527217
(1R,15R)-9,21,26-trimethoxy-16,31-dimethyl-7,24-dioxa-16,31-diazaheptacyclo[23.6.2.23,6.115,19.08,13.028,32.023,34]hexatriaconta-3(36),4,6(35),8(13),9,11,19,21,23(34),25,27,32-dodecaen-22-ol
CID 3084065
(14S)-9,11,19,20,21,25-hexamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene
CID 102273166

Frequently Asked Questions

What is the IUPAC name of 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol?
The IUPAC name of 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol (CID 14313500) is 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol.
What is the SMILES notation for 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol?
The canonical SMILES for 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol is COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(OC)c(c1)-c1cc(ccc1O)CC3=NCC2)N(C)CC4.
What is the InChIKey of 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol?
The InChIKey is LXOXPADJOFAXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-38-12-10-23-18-33(43-4)35(40)36-34(23)28(38)16-21-6-8-30(41-2)26(14-21)25-13-20(5-7-29(25)39)15-27-24-19-32(44-36)31(42-3)17-22(24)9-11-37-27/h5-8,13-14,17-19,28,39-40H,9-12,15-16H2,1-4H3.
What are the key properties of 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol?
9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol has a molecular weight of 592.69 g/mol, XLogP of 6.26, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20,25-trimethoxy-15-methyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-1(30),3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-tridecaene-6,21-diol is sourced from PubChem (CID 14313500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).