ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene

C40H48N2O6 — CID 123133944

About ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene

ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene (PubChem CID 123133944) has the molecular formula C40H48N2O6 and a molecular weight of 652.83 g/mol. Its IUPAC name is ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene.

Molecular Properties

• Compound Name: ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene
• PubChem CID: 123133944
• Molecular Formula: C40H48N2O6
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.35
• IUPAC Name: ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene
• SMILES: CC.COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C38H42N2O6.C2H6/c1-39-15-13-25-20-28(41-3)22-33-35(25)29(39)17-23-7-10-27(11-8-23)45-32-19-24(9-12-31(32)42-4)18-30-36-26(14-16-40(30)2)21-34(43-5)37(44-6)38(36)46-33;1-2/h7-12,19-22,29-30H,13-18H2,1-6H3;1-2H3/t29-,30-;/m0./s1
• InChIKey: WYKJINXWRQKLBY-PNHSAAKESA-N
• XLogP: 8.19
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene?

The IUPAC name of ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene (CID 123133944) is ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene.

What is the SMILES notation for ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene?

The canonical SMILES for ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene is CC.COc1cc2c3c(c1)Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(OC)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4.

What is the InChIKey of ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene?

The InChIKey is WYKJINXWRQKLBY-PNHSAAKESA-N. The full InChI is InChI=1S/C38H42N2O6.C2H6/c1-39-15-13-25-20-28(41-3)22-33-35(25)29(39)17-23-7-10-27(11-8-23)45-32-19-24(9-12-31(32)42-4)18-30-36-26(14-16-40(30)2)21-34(43-5)37(44-6)38(36)46-33;1-2/h7-12,19-22,29-30H,13-18H2,1-6H3;1-2H3/t29-,30-;/m0./s1.

What are the key properties of ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene?

ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene has a molecular weight of 652.83 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(9S,27S)-4,15,16,21-tetramethoxy-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),19,21,23(34),29,32-dodecaene is sourced from PubChem (CID 123133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).