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164265941 molecular structure
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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

ChemBase ID: 210031
Molecular Formular: C36H50ClNO9
Molecular Mass: 676.2365
Monoisotopic Mass: 675.31740987
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

Cite this record

CBID:210031 http://www.chembase.cn/molecule-210031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164265941
PubChem CID
44667672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44667672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.271149  H Acceptors
H Donor LogD (pH = 5.5) -0.61964846 
LogD (pH = 7.4) 0.8596753  Log P 1.0654176 
Molar Refractivity 167.7782 cm3 Polarizability 66.54737 Å3
Polar Surface Area 131.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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