[(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol

C40H44N2O5 — CID 177273536

About [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol

[(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol (PubChem CID 177273536) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol.

Molecular Properties

• Compound Name: [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol
• PubChem CID: 177273536
• Molecular Formula: C40H44N2O5
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.33
• IUPAC Name: [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol
• SMILES: COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1C1CC1)C[C@H]3N(C)CC2)N(C)CC4
• InChI: InChI=1S/C40H44N2O5/c1-41-15-13-27-21-36(44-3)37-22-32(27)33(41)18-25-7-12-31(26-8-9-26)35(19-25)46-30-10-5-24(6-11-30)17-34-38-28(14-16-42(34)2)20-29(23-43)39(45-4)40(38)47-37/h5-7,10-12,19-22,26,33-34,43H,8-9,13-18,23H2,1-4H3/t33-,34+/m1/s1
• InChIKey: VMSFVZGXWOOSOQ-NOCHOARKSA-N
• XLogP: 7.51
• TPSA: 63.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol?

The IUPAC name of [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol (CID 177273536) is [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol.

What is the SMILES notation for [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol?

The canonical SMILES for [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol is COc1cc2c3cc1Oc1c(OC)c(CO)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1C1CC1)C[C@H]3N(C)CC2)N(C)CC4.

What is the InChIKey of [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol?

The InChIKey is VMSFVZGXWOOSOQ-NOCHOARKSA-N. The full InChI is InChI=1S/C40H44N2O5/c1-41-15-13-27-21-36(44-3)37-22-32(27)33(41)18-25-7-12-31(26-8-9-26)35(19-25)46-30-10-5-24(6-11-30)17-34-38-28(14-16-42(34)2)20-29(23-43)39(45-4)40(38)47-37/h5-7,10-12,19-22,26,33-34,43H,8-9,13-18,23H2,1-4H3/t33-,34+/m1/s1.

What are the key properties of [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol?

[(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol has a molecular weight of 632.80 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,14S)-6-cyclopropyl-21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-20-yl]methanol is sourced from PubChem (CID 177273536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).