morpholin-4-yl-[(1S,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]methanone

C42H46N4O8 — CID 137444812

About morpholin-4-yl-[(1S,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]methanone

morpholin-4-yl-[(1S,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]methanone (PubChem CID 137444812) has the molecular formula C42H46N4O8 and a molecular weight of 734.85 g/mol. Its IUPAC name is morpholin-4-yl-[(1S,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]methanone.

Molecular Properties

• Compound Name: morpholin-4-yl-[(1S,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]methanone
• PubChem CID: 137444812
• Molecular Formula: C42H46N4O8
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.33
• IUPAC Name: morpholin-4-yl-[(1S,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]methanone
• SMILES: COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)N1CCOCC1
• InChI: InChI=1S/C42H46N4O8/c1-43-12-10-26-20-34(48-2)37-23-30(26)32(43)18-25-6-8-29(9-7-25)53-36-22-28-19-33-39-27(21-38(50-4)40(51-5)41(39)54-37)11-13-45(33)46(31(28)24-35(36)49-3)42(47)44-14-16-52-17-15-44/h6-9,20-24,32-33H,10-19H2,1-5H3/t32-,33-/m0/s1
• InChIKey: UPCZXJLVJILTDD-LQJZCPKCSA-N
• XLogP: 6.72
• TPSA: 94.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[(1S,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]methanone?

The IUPAC name of morpholin-4-yl-[(1S,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]methanone (CID 137444812) is morpholin-4-yl-[(1S,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]methanone.

What is the SMILES notation for morpholin-4-yl-[(1S,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]methanone?

The canonical SMILES for morpholin-4-yl-[(1S,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]methanone is COc1cc2c3cc1Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CCN1C)Oc1c(OC)c(OC)cc4c1[C@H](C3)N(CC4)N2C(=O)N1CCOCC1.

What is the InChIKey of morpholin-4-yl-[(1S,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]methanone?

The InChIKey is UPCZXJLVJILTDD-LQJZCPKCSA-N. The full InChI is InChI=1S/C42H46N4O8/c1-43-12-10-26-20-34(48-2)37-23-30(26)32(43)18-25-6-8-29(9-7-25)53-36-22-28-19-33-39-27(21-38(50-4)40(51-5)41(39)54-37)11-13-45(33)46(31(28)24-35(36)49-3)42(47)44-14-16-52-17-15-44/h6-9,20-24,32-33H,10-19H2,1-5H3/t32-,33-/m0/s1.

What are the key properties of morpholin-4-yl-[(1S,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]methanone?

morpholin-4-yl-[(1S,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]methanone has a molecular weight of 734.85 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for morpholin-4-yl-[(1S,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]methanone is sourced from PubChem (CID 137444812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).