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(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate
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ChemBase ID:
169846
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Molecular Formular:
C28H37NO9
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Molecular Mass:
531.59468
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Monoisotopic Mass:
531.24683177
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SMILES and InChIs
SMILES:
O1COc2c1cc1c(c2)[C@H]2[C@@]3(N(CC1)CCC3)C=C([C@H]2OC(=O)C(CCC(O)(C)C)(CC(=O)OC)O)OC
Canonical SMILES:
COC(=O)CC(C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(O)(C)C)O
InChI:
InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28-/m1/s1
InChIKey:
HAVJATCHLFRDHY-KSZYUSJVSA-N
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Cite this record
CBID:169846 http://www.chembase.cn/molecule-169846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl 1-methyl (3R)-3-hydroxy-3-(3-hydroxy-3-methylbutyl)butanedioate
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IUPAC Traditional name
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Synonyms
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3-[4-Methyl (2R)-2-hydroxy-2-(3-hydroxy-3-methylbutyl)butanedioate]cephalotaxine
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2'R-Harringtonine
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NSC 124147
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Harringtonin
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CAS Number
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PubChem SID
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PubChem CID
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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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12.085257
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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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-1.9206656
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LogD (pH = 7.4)
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-0.5686993
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Log P
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1.440102
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Molar Refractivity
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137.4739 cm3
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Polarizability
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54.039352 Å3
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Polar Surface Area
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123.99 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Sah, N., et al.: J. Biol. Chem., 278, 20593 (2003)
- • Lu, D., et al.: J. Int. Med. Res., 32, 488 (2003)
- • Yunmbam, M., et al.: Oncol. Rep., 11, 833 (2003)
- • Shao, S., et al.: Cell Biol. Int., 32, 893 (2003)
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PATENTS
PATENTS
PubChem Patent
Google Patent