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87081-35-4 molecular structure
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(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid

ChemBase ID: 312838
Molecular Formular: C33H48O6
Molecular Mass: 540.73062
Monoisotopic Mass: 540.34508926
SMILES and InChIs

SMILES:
O1C(=O)C=C[C@@H]([C@@H]1/C=C/C(=C\[C@@H](C/C=C/C(=C/[C@H](C(=O)[C@H]([C@@H]([C@H](C/C(=C/C(=O)O)/C)C)O)C)C)/C)C)/CC)C
Canonical SMILES:
CC/C(=C/[C@@H](C/C=C/C(=C/[C@H](C(=O)[C@H]([C@@H]([C@H](C/C(=C/C(=O)O)/C)C)O)C)C)/C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChI:
InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
InChIKey:
YACHGFWEQXFSBS-XYERBDPFSA-N

Cite this record

CBID:312838 http://www.chembase.cn/molecule-312838.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
IUPAC Traditional name
leptomycin B
Synonyms
Elactocin
Mantuamycin
CL-1957A
PD-114720
ATS 1287B
NSC 364372
Leptomycin B
CAS Number
87081-35-4

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S1416 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.568904  H Acceptors
H Donor LogD (pH = 5.5) 6.5972743 
LogD (pH = 7.4) 4.82295  Log P 7.575405 
Molar Refractivity 162.478 cm3 Polarizability 61.297455 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds 15 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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