(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

C37H40N2O6 — CID 3084065

IUPAC(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
SMILESCOc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1cccc(OC)c1Oc1ccc(cc1)C[C@H]3N(C)CC2)N(C)CC4
InChIInChI=1S/C37H40N2O6/c1-38-15-13-23-19-31(42-4)32-21-27(23)28(38)17-22-9-11-26(12-10-22)44-36-25(7-6-8-30(36)41-3)18-29-34-24(14-16-39(29)2)20-33(43-5)35(40)37(34)45-32/h6-12,19-21,28-29,40H,13-18H2,1-5H3/t28-,29-/m1/s1
InChIKeyXWPNIUMAGJGPDD-FQLXRVMXSA-N
MW608.74 g/mol
LogP6.86
Rot. Bonds3

About (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

(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 (PubChem CID 3084065) has the molecular formula C37H40N2O6 and a molecular weight of 608.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3084065
Molecular FormulaC37H40N2O6
Molecular Weight608.74 g/mol
Exact Mass608.29
IUPAC Name(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
SMILESCOc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1cccc(OC)c1Oc1ccc(cc1)C[C@H]3N(C)CC2)N(C)CC4
InChIInChI=1S/C37H40N2O6/c1-38-15-13-23-19-31(42-4)32-21-27(23)28(38)17-22-9-11-26(12-10-22)44-36-25(7-6-8-30(36)41-3)18-29-34-24(14-16-39(29)2)20-33(43-5)35(40)37(34)45-32/h6-12,19-21,28-29,40H,13-18H2,1-5H3/t28-,29-/m1/s1
InChIKeyXWPNIUMAGJGPDD-FQLXRVMXSA-N
XLogP6.86
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1cccc(OC)c1Oc1ccc(cc1)C[C@H]3N(C)CC2)N(C)CC4.
What is the InChIKey of (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?
The InChIKey is XWPNIUMAGJGPDD-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H40N2O6/c1-38-15-13-23-19-31(42-4)32-21-27(23)28(38)17-22-9-11-26(12-10-22)44-36-25(7-6-8-30(36)41-3)18-29-34-24(14-16-39(29)2)20-33(43-5)35(40)37(34)45-32/h6-12,19-21,28-29,40H,13-18H2,1-5H3/t28-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 608.74 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 3084065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).