[(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate

C38H40N2O8 — CID 10508473

About [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate

[(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate (PubChem CID 10508473) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate.

Molecular Properties

• Compound Name: [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate
• PubChem CID: 10508473
• Molecular Formula: C38H40N2O8
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.28
• IUPAC Name: [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC(C)=O)c3c1[C@H](C2)NCC3
• InChI: InChI=1S/C38H40N2O8/c1-21(41)46-35-26-13-15-40-29-17-23-8-11-30(42-2)32(18-23)47-25-9-6-22(7-10-25)16-28-27-20-33(31(43-3)19-24(27)12-14-39-28)48-36(34(26)29)38(45-5)37(35)44-4/h6-11,18-20,28-29,39-40H,12-17H2,1-5H3/t28-,29-/m0/s1
• InChIKey: XGTBHJPDBGQAFU-VMPREFPWSA-N
• XLogP: 6.40
• TPSA: 105.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate?

The IUPAC name of [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate (CID 10508473) is [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate.

What is the SMILES notation for [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate?

The canonical SMILES for [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate is COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC(C)=O)c3c1[C@H](C2)NCC3.

What is the InChIKey of [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate?

The InChIKey is XGTBHJPDBGQAFU-VMPREFPWSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-21(41)46-35-26-13-15-40-29-17-23-8-11-30(42-2)32(18-23)47-25-9-6-22(7-10-25)16-28-27-20-33(31(43-3)19-24(27)12-14-39-28)48-36(34(26)29)38(45-5)37(35)44-4/h6-11,18-20,28-29,39-40H,12-17H2,1-5H3/t28-,29-/m0/s1.

What are the key properties of [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate?

[(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate has a molecular weight of 652.74 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-9,20,21,25-tetramethoxy-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(33),19,21,24,26,31-dodecaen-19-yl] acetate is sourced from PubChem (CID 10508473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).