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2,3-dihydroxybutanedioic acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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ChemBase ID:
160702
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Molecular Formular:
C50H60N4O15
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Molecular Mass:
957.0292
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Monoisotopic Mass:
956.40551724
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SMILES and InChIs
SMILES:
C(C(O)C(=O)O)(O)C(=O)O.c12c([nH]c3c1CCN1C[C@H](C[C@]3(C(=O)OC)c3c(cc4c(c3)[C@@]35C(N4C=O)[C@]([C@@H]([C@]4([C@H]3N(CC=C4)CC5)CC)OC(=O)C)(C(=O)OC)O)OC)C=C(C1)CC)cccc2
Canonical SMILES:
OC(=O)C(C(C(=O)O)O)O.CCC1=C[C@@H]2CN(C1)CCc1c([C@@](C2)(C(=O)OC)c2cc3c(cc2OC)N(C2[C@@]43CCN3[C@@H]4[C@@](CC)(C=CC3)[C@H]([C@]2(O)C(=O)OC)OC(=O)C)C=O)[nH]c2c1cccc2
InChI:
InChI=1S/C46H54N4O9.C4H6O6/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6;5-1(3(7)8)2(6)4(9)10/h9-13,15,20-22,26,29,38-40,47,55H,7-8,14,16-19,23-25H2,1-6H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,38+,39?,40+,43+,44+,45-,46-;/m0./s1
InChIKey:
YPJNYOAKPQNBJD-ZNOIXQBYSA-N
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Cite this record
CBID:160702 http://www.chembase.cn/molecule-160702.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,3-dihydroxybutanedioic acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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IUPAC Traditional name
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(.+-.)-tartaric acid methyl (1R,10S,11R,12R,19S)-11-(acetyloxy)-12-ethyl-4-[(13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
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Synonyms
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3',4'-Didehydro-4'-deoxy-22-oxo-vincaleukoblastine Ditartrate
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3',4'-Anhydroleurocristine Ditartrate
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3',4'-Anhydrovincristine Ditartrate
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Anhydroleurocristine Ditartrate
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Anhydrovincristine Ditartrate
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3',4'-Anhydro Vincristine Ditartrate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.848425
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H Acceptors
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8
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H Donor
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2
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LogD (pH = 5.5)
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-1.4559689
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LogD (pH = 7.4)
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2.0908
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Log P
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3.8818994
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Molar Refractivity
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220.8023 cm3
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Polarizability
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86.9595 Å3
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Polar Surface Area
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150.94 Å2
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Rotatable Bonds
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13
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent