(1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol

C36H38N2O6 — CID 102148182

About (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol

(1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol (PubChem CID 102148182) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol.

Molecular Properties

• Compound Name: (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol
• PubChem CID: 102148182
• Molecular Formula: C36H38N2O6
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.27
• IUPAC Name: (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol
• SMILES: COc1cc2c3c(c1OC)Oc1cc4c(cc1O)CCN(C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2
• InChI: InChI=1S/C36H38N2O6/c1-37-13-11-23-18-30(40)32-20-26(23)27(37)16-22-7-10-29(39)31(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1
• InChIKey: MYKHPYDBHSGYKF-IZLXSDGUSA-N
• XLogP: 6.56
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol?

The IUPAC name of (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol (CID 102148182) is (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol.

What is the SMILES notation for (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol?

The canonical SMILES for (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol is COc1cc2c3c(c1OC)Oc1cc4c(cc1O)CCN(C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2.

What is the InChIKey of (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol?

The InChIKey is MYKHPYDBHSGYKF-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H38N2O6/c1-37-13-11-23-18-30(40)32-20-26(23)27(37)16-22-7-10-29(39)31(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(41-3)35(42-4)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1.

What are the key properties of (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol?

(1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol has a molecular weight of 594.71 g/mol, XLogP of 6.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,14S)-20,21-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,25-diol is sourced from PubChem (CID 102148182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).