(1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol

C36H38N2O5 — CID 71056957

About (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol

(1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol (PubChem CID 71056957) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol.

Molecular Properties

• Compound Name: (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol
• PubChem CID: 71056957
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol
• SMILES: COc1cc2c3c(c1OC)Oc1ccc4c(c1)[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C36H38N2O5/c1-37-15-13-24-8-11-27-21-28(24)29(37)17-22-5-9-26(10-6-22)42-32-19-23(7-12-31(32)39)18-30-34-25(14-16-38(30)2)20-33(40-3)35(41-4)36(34)43-27/h5-12,19-21,29-30,39H,13-18H2,1-4H3/t29-,30+/m0/s1
• InChIKey: CAZIVVGRSYFIAE-XZWHSSHBSA-N
• XLogP: 6.85
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol?

The IUPAC name of (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol (CID 71056957) is (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol.

What is the SMILES notation for (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol?

The canonical SMILES for (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol is COc1cc2c3c(c1OC)Oc1ccc4c(c1)[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3N(C)CC2)N(C)CC4.

What is the InChIKey of (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol?

The InChIKey is CAZIVVGRSYFIAE-XZWHSSHBSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-37-15-13-24-8-11-27-21-28(24)29(37)17-22-5-9-26(10-6-22)42-32-19-23(7-12-31(32)39)18-30-34-25(14-16-38(30)2)20-33(40-3)35(41-4)36(34)43-27/h5-12,19-21,29-30,39H,13-18H2,1-4H3/t29-,30+/m0/s1.

What are the key properties of (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol?

(1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol has a molecular weight of 578.71 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14R)-20,21-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24(32),25,27(31)-dodecaen-9-ol is sourced from PubChem (CID 71056957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).