• ChemBase ID: 2581
• Molecular Formular: C46H56ClN5O7
• Molecular Mass: 826.41914
• Monoisotopic Mass: 825.38682684
• SMILES: CC[C@@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N(C)[C@H]2[C@]4(C[C@@]5(CC)C=CCN6CC[C@@]32[C@@H]56)OC(=O)N(CCCl)C4=O)C1
• Canonical SMILES: ClCCN1C(=O)O[C@@]2(C1=O)C[C@@]1(CC)C=CCN3[C@H]1[C@]1([C@H]2N(C)c2c1cc(c(c2)OC)[C@]1(C[C@H]2CN(CCc4c1[nH]c1c4cccc1)C[C@@](C2)(O)CC)C(=O)OC)CC3
• InChI: InChI=1S/C46H56ClN5O7/c1-6-42-14-10-17-51-19-15-44(37(42)51)31-21-32(35(57-4)22-34(31)49(3)38(44)46(26-42)39(53)52(20-16-47)41(55)59-46)45(40(54)58-5)24-28-23-43(56,7-2)27-50(25-28)18-13-30-29-11-8-9-12-33(29)48-36(30)45/h8-12,14,21-22,28,37-38,48,56H,6-7,13,15-20,23-27H2,1-5H3/t28-,37+,38+,42+,43+,44-,45-,46-/m0/s1
• InChIKey: NUXKIZBEPYVRKP-UCIKDPHGSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: 3''-(Beta-Chloroethyl)-2'',4''-Dioxo-3, 5''-Spiro-Oxazolidino-4-Deacetoxy-Vinblastine

Database IDs

• PubChem SID: 162103335
• PubChem CID: 46936512

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410461
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 0.19236553
• LogD (pH = 7.4): 3.6600435
• Log P: 5.9186893
• Molar Refractivity: 224.5252 cm^3
• Polarizability: 88.3652 Å^3
• Polar Surface Area: 124.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.05
• LOG S: -4.95
• Solubility (Water): 9.34e-03 g/l

DETAILS

DrugBank - DB02868

Drug information: experimental