(1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene

C45H46Cl2N2O7S — CID 158484698

About (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene

(1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene (PubChem CID 158484698) has the molecular formula C45H46Cl2N2O7S and a molecular weight of 829.84 g/mol. Its IUPAC name is (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene.

Molecular Properties

• Compound Name: (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene
• PubChem CID: 158484698
• Molecular Formula: C45H46Cl2N2O7S
• Molecular Weight: 829.84 g/mol
• Exact Mass: 828.24
• IUPAC Name: (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene
• SMILES: COc1cc(CS(=O)(=O)c2ccc(Cl)cc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C45H46Cl2N2O7S/c1-26-17-28-13-15-48(2)36-18-27-7-10-33(11-8-27)55-40-21-30(31(22-39(40)52-4)25-57(50,51)42-12-9-32(46)23-35(42)47)19-37-43-29(14-16-49(37)3)20-41(53-5)44(54-6)45(43)56-38(26)24-34(28)36/h7-12,17,20-24,36-37H,13-16,18-19,25H2,1-6H3/t36-,37-/m0/s1
• InChIKey: DAUAZUHYBPLHLI-BCRBLDSWSA-N
• XLogP: 9.74
• TPSA: 86.77 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.84
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene?

The IUPAC name of (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene (CID 158484698) is (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene.

What is the SMILES notation for (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene?

The canonical SMILES for (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene is COc1cc(CS(=O)(=O)c2ccc(Cl)cc2Cl)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(C)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene?

The InChIKey is DAUAZUHYBPLHLI-BCRBLDSWSA-N. The full InChI is InChI=1S/C45H46Cl2N2O7S/c1-26-17-28-13-15-48(2)36-18-27-7-10-33(11-8-27)55-40-21-30(31(22-39(40)52-4)25-57(50,51)42-12-9-32(46)23-35(42)47)19-37-43-29(14-16-49(37)3)20-41(53-5)44(54-6)45(43)56-38(26)24-34(28)36/h7-12,17,20-24,36-37H,13-16,18-19,25H2,1-6H3/t36-,37-/m0/s1.

What are the key properties of (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene?

(1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene has a molecular weight of 829.84 g/mol, XLogP of 9.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S)-11-[(2,4-dichlorophenyl)sulfonylmethyl]-9,20,21-trimethoxy-15,25,30-trimethyl-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)-dodecaene is sourced from PubChem (CID 158484698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).