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(1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-(morpholin-4-ylmethyl)-2,7'-dioxo-3a,4,5,6,6a,7,9a,9b-octahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.01,10.05,9]pentadecan]-14'-en-4-yl acetate hydrochloride
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ChemBase ID:
210031
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Molecular Formular:
C36H50ClNO9
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Molecular Mass:
676.2365
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Monoisotopic Mass:
675.31740987
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SMILES and InChIs
SMILES:
[C@@]12([C@]3(C4[C@@](C2)(C=C3)[C@@](CCC2[C@@H]4OC(=O)[C@H]2CN2CCOCC2)(O)C)C)C2[C@H](OC1=O)C1C([C@@](C[C@@H]2OC(=O)C)(O)C)CC=C1C.Cl
Canonical SMILES:
CC(=O)O[C@H]1C[C@@](C)(O)C2C([C@@H]3C1[C@@]1(C[C@]45C([C@@]1(C)C=C4)[C@H]1OC(=O)[C@H](C1CC[C@@]5(C)O)CN1CCOCC1)C(=O)O3)C(=CC2)C.Cl
InChI:
InChI=1S/C36H49NO9.ClH/c1-19-6-7-23-25(19)28-26(24(44-20(2)38)16-33(23,4)41)36(31(40)46-28)18-35-11-10-32(36,3)29(35)27-21(8-9-34(35,5)42)22(30(39)45-27)17-37-12-14-43-15-13-37;/h6,10-11,21-29,41-42H,7-9,12-18H2,1-5H3;1H/t21?,22-,23?,24-,25?,26?,27-,28+,29?,32+,33+,34+,35-,36-;/m0./s1
InChIKey:
OBQXIVQCLSJESI-IYBARUSRSA-N
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Cite this record
CBID:210031 http://www.chembase.cn/molecule-210031.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-(morpholin-4-ylmethyl)-2,7'-dioxo-3a,4,5,6,6a,7,9a,9b-octahydro-2H-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.01,10.05,9]pentadecan]-14'-en-4-yl acetate hydrochloride
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IUPAC Traditional name
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(1'R,2'R,3R,4S,6R,6'R,9'S,9bR,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-(morpholin-4-ylmethyl)-2,7'-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-8'-oxaspiro[azuleno[4,5-b]furan-3,12'-tetracyclo[9.2.2.01,10.05,9]pentadecan]-14'-en-4-yl acetate hydrochloride
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.271149
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.61964846
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LogD (pH = 7.4)
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0.8596753
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Log P
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1.0654176
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Molar Refractivity
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167.7782 cm3
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Polarizability
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66.54737 Å3
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Polar Surface Area
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131.83 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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HCl
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Show
data source
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Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent