(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

C39H42N2O8 — CID 102273166

About (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

(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 (PubChem CID 102273166) has the molecular formula C39H42N2O8 and a molecular weight of 666.77 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 102273166
• Molecular Formula: C39H42N2O8
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.29
• IUPAC Name: (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
• SMILES: COc1cc(OC)c2cc1C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CCN=C4Cc3ccc(cc3)O2)CCN1C
• InChI: InChI=1S/C39H42N2O8/c1-41-15-13-26-35-29(41)17-24-19-33(32(44-4)21-30(24)42-2)48-25-10-8-22(9-11-25)16-28-27-20-34(31(43-3)18-23(27)12-14-40-28)49-37(35)39(47-7)38(46-6)36(26)45-5/h8-11,18-21,29H,12-17H2,1-7H3/t29-/m0/s1
• InChIKey: JPOYYYOBXZNSOH-LJAQVGFWSA-N
• XLogP: 7.00
• TPSA: 89.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(OC)c2cc1C[C@H]1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CCN=C4Cc3ccc(cc3)O2)CCN1C.

What is the InChIKey of (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?

The InChIKey is JPOYYYOBXZNSOH-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H42N2O8/c1-41-15-13-26-35-29(41)17-24-19-33(32(44-4)21-30(24)42-2)48-25-10-8-22(9-11-25)16-28-27-20-34(31(43-3)18-23(27)12-14-40-28)49-37(35)39(47-7)38(46-6)36(26)45-5/h8-11,18-21,29H,12-17H2,1-7H3/t29-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 666.77 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 102273166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).