(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate

• ChemBase ID: 168421
• Molecular Formular: C36H36N4O8
• Molecular Mass: 652.69304
• Monoisotopic Mass: 652.25331413
• SMILES: N(C1CCN(CC1)C(=O)Oc1ccc2c(c1)c(c1c(n2)c2n(C1)c(=O)c1c(c2)[C@](C(=O)OC1)(CC)O)CC)C(=O)OCc1ccccc1
• Canonical SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4c(c3Cn1c2=O)CC)OC(=O)N1CCC(CC1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H36N4O8/c1-3-24-25-16-23(48-35(44)39-14-12-22(13-15-39)37-34(43)47-19-21-8-6-5-7-9-21)10-11-29(25)38-31-26(24)18-40-30(31)17-28-27(32(40)41)20-46-33(42)36(28,45)4-2/h5-11,16-17,22,45H,3-4,12-15,18-20H2,1-2H3,(H,37,43)/t36-/m0/s1
• InChIKey: VIMPFWDMNDERMS-BHVANESWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^5,^2^0]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl 4-{[(benzyloxy)carbonyl]amino}piperidine-1-carboxylate
• Synonyms: 4-[[(Phenylmethoxy)carbonyl]amino]-1-piperidinecarboxylic Acid (4S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl Ester; 7-Ethyl-10-(4-[[benzylcarbamoyl]amino]-1-piperidino)carbonyloxycamptothecin

Database IDs

• CAS Number: 1217686-49-1
• PubChem SID: 162262553
• PubChem CID: 46781530

CALCULATED PROPERTIES

• Acid pKa: 11.708406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2646062
• LogD (pH = 7.4): 3.2729604
• Log P: 3.2730894
• Molar Refractivity: 174.799 cm^3
• Polarizability: 68.196014 Å^3
• Polar Surface Area: 147.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Yellow Solid