(1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene

C43H49N3O6 — CID 71531911

About (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene

(1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene (PubChem CID 71531911) has the molecular formula C43H49N3O6 and a molecular weight of 703.88 g/mol. Its IUPAC name is (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene.

Molecular Properties

• Compound Name: (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene
• PubChem CID: 71531911
• Molecular Formula: C43H49N3O6
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.36
• IUPAC Name: (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(CN3CC=CC3)c3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C43H49N3O6/c1-44-19-15-29-24-37(48-4)39-25-32(29)34(44)21-27-9-12-30(13-10-27)51-38-23-28(11-14-36(38)47-3)22-35-40-31(16-20-45(35)2)33(26-46-17-7-8-18-46)41(49-5)43(50-6)42(40)52-39/h7-14,23-25,34-35H,15-22,26H2,1-6H3/t34-,35-/m0/s1
• InChIKey: KPHQESQWGCUYLB-PXLJZGITSA-N
• XLogP: 7.53
• TPSA: 65.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene?

The IUPAC name of (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene (CID 71531911) is (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene.

What is the SMILES notation for (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene?

The canonical SMILES for (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(CN3CC=CC3)c3c1[C@H](C2)N(C)CC3.

What is the InChIKey of (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene?

The InChIKey is KPHQESQWGCUYLB-PXLJZGITSA-N. The full InChI is InChI=1S/C43H49N3O6/c1-44-19-15-29-24-37(48-4)39-25-32(29)34(44)21-27-9-12-30(13-10-27)51-38-23-28(11-14-36(38)47-3)22-35-40-31(16-20-45(35)2)33(26-46-17-7-8-18-46)41(49-5)43(50-6)42(40)52-39/h7-14,23-25,34-35H,15-22,26H2,1-6H3/t34-,35-/m0/s1.

What are the key properties of (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene?

(1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene has a molecular weight of 703.88 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S)-19-(2,5-dihydropyrrol-1-ylmethyl)-9,20,21,25-tetramethoxy-15,30-dimethyl-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),24,26,31-dodecaene is sourced from PubChem (CID 71531911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).