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1063-77-0 molecular structure
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(1R,2R,4S,7R,8S,12R,13R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0?,?.0?,?.0??,??]icosan-13-yl acetate

ChemBase ID: 105694
Molecular Formular: C28H34O9
Molecular Mass: 514.56416
Monoisotopic Mass: 514.22028267
SMILES and InChIs

SMILES:
CC(=O)O[C@@H]1CC(=O)OC(C)(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5[C@]34O5)[C@@]12C
Canonical SMILES:
CC(=O)O[C@@H]1CC(=O)OC(C2[C@@]1(C)C1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3c1ccoc1)C)(C)C
InChI:
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16?,17?,19-,21+,22-,25+,26-,27+,28-/m1/s1
InChIKey:
KPDOJFFZKAUIOE-ZUDUQEJMSA-N

Cite this record

CBID:105694 http://www.chembase.cn/molecule-105694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4S,7R,8S,12R,13R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0?,?.0?,?.0??,??]icosan-13-yl acetate
IUPAC Traditional name
(1R,2R,4S,7R,8S,12R,13R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0?,?.0?,?.0??,??]icosan-13-yl acetate
Synonyms
NOMILIN
CAS Number
1063-77-0
PubChem SID
162092662
PubChem CID
6710776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02193771 external link Add to cart Please log in.
Data Source Data ID
PubChem 6710776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.842342  H Acceptors
H Donor LogD (pH = 5.5) 3.017384 
LogD (pH = 7.4) 3.017384  Log P 3.017384 
Molar Refractivity 125.6061 cm3 Polarizability 50.950157 Å3
Polar Surface Area 121.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
278-279°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02193771 external link
From Citrus Seeds
A natural extract from grapefruit and other citrus seeds which induces Phase II detoxifying enzymes. It also inhibits chemically induced carcinogenesis.

REFERENCES

REFERENCES

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  • • Miller, E.G., et al., Carcinogenesis , 10 : 1535-37 (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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