(1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride

C37H41ClN2O6 — CID 137267374

About (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride

(1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride (PubChem CID 137267374) has the molecular formula C37H41ClN2O6 and a molecular weight of 645.20 g/mol. Its IUPAC name is (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride.

Molecular Properties

• Compound Name: (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride
• PubChem CID: 137267374
• Molecular Formula: C37H41ClN2O6
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.27
• IUPAC Name: (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride
• SMILES: COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl
• InChI: InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1
• InChIKey: MHXYWXHKLBMJKL-QBYKQQEBSA-N
• XLogP: 6.49
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride?

The IUPAC name of (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride (CID 137267374) is (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride.

What is the SMILES notation for (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride?

The canonical SMILES for (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride is COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.

What is the InChIKey of (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride?

The InChIKey is MHXYWXHKLBMJKL-QBYKQQEBSA-N. The full InChI is InChI=1S/C37H40N2O6.ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);1H/t28-,29+;/m0./s1.

What are the key properties of (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride?

(1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride has a molecular weight of 645.20 g/mol, XLogP of 6.49, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,16R)-21-hydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-olate;hydrochloride is sourced from PubChem (CID 137267374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).