(1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-15,30-diium

• ChemBase ID: 130447
• Molecular Formular: C38H44N2O6++
• Molecular Mass: 624.76576
• Monoisotopic Mass: 624.31993714
• SMILES: Oc1ccc2cc1Oc1cc3[C@H](Cc4ccc(Oc5c6[C@@H](C2)[N+](C)(C)CCc6cc(OC)c5O)cc4)[N+](C)(C)CCc3cc1OC
• Canonical SMILES: COc1cc2CC[N+]([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)(C)C
• InChI: InChI=1S/C38H42N2O6/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m0/s1
• InChIKey: PXXYOLIWFSWZNP-XZWHSSHBSA-P

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24(32),25,27(31),35-dodecaene-15,30-diium
• IUPAC Traditional name: tubocurarine chloride
• Synonyms: (1''S'',16''R'')-9,21-dihydroxy-10,25-dimethoxy-15,15,30-trimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,6.1^8,12.1^18,22.0^27,31.0^16,34]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaene-15,30-diium; Tubocurarine chloride

Database IDs

• CAS Number: 57-95-4
• PubChem SID: 162224726
• PubChem CID: 6000; 3246130
• CHEBI ID: 9774
• ATC CODE: M03AA02
• CHEMBL: 1687
• Chemspider ID: 5778
• DrugBank ID: DB01199
• Unique Ingredient Identifier: 900961Z8VR
• Wikipedia Title: Tubocurarine_chloride
• Medline Plus: a682860

CALCULATED PROPERTIES

• Acid pKa: 6.4543443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76457894
• LogD (pH = 7.4): 0.1753835
• Log P: -2.1381986
• Molar Refractivity: 202.9772 cm^3
• Polarizability: 69.318504 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: I.V.
• Bioavailability: 100% (IV)
• Half Life: 1-2 hours
• Protein Bound: 50%
• Legal Status: World wide Rx-only medication
• Pregnancy Category: D