[(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone

C42H41N3O7S — CID 137444892

About [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone

[(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone (PubChem CID 137444892) has the molecular formula C42H41N3O7S and a molecular weight of 731.87 g/mol. Its IUPAC name is [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone
• PubChem CID: 137444892
• Molecular Formula: C42H41N3O7S
• Molecular Weight: 731.87 g/mol
• Exact Mass: 731.27
• IUPAC Name: [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)CC1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1cccs1
• InChI: InChI=1S/C42H41N3O7S/c1-43-14-12-25-19-33(47-2)36-22-29(25)31(43)17-24-8-10-28(11-9-24)51-35-21-27-18-32-39-26(20-37(49-4)40(50-5)41(39)52-36)13-15-44(32)45(30(27)23-34(35)48-3)42(46)38-7-6-16-53-38/h6-11,16,19-23,31-32H,12-15,17-18H2,1-5H3/t31?,32-/m0/s1
• InChIKey: ZELBTLXDOKGNTD-JYUUXGOASA-N
• XLogP: 8.17
• TPSA: 82.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.87
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone (CID 137444892) is [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone is COc1cc2c3cc1Oc1ccc(cc1)CC1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)c1cccs1.

What is the InChIKey of [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone?

The InChIKey is ZELBTLXDOKGNTD-JYUUXGOASA-N. The full InChI is InChI=1S/C42H41N3O7S/c1-43-14-12-25-19-33(47-2)36-22-29(25)31(43)17-24-8-10-28(11-9-24)51-35-21-27-18-32-39-26(20-37(49-4)40(50-5)41(39)52-36)13-15-44(32)45(30(27)23-34(35)48-3)42(46)38-7-6-16-53-38/h6-11,16,19-23,31-32H,12-15,17-18H2,1-5H3/t31?,32-/m0/s1.

What are the key properties of [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone?

[(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone has a molecular weight of 731.87 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(14S)-9,20,21,25-tetramethoxy-30-methyl-7,23-dioxa-15,30,34-triazaoctacyclo[22.6.2.23,6.18,12.111,15.114,18.027,31.022,33]heptatriaconta-3(37),4,6(36),8,10,12(35),18,20,22(33),24,26,31-dodecaen-34-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 137444892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).