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120462-51-3 molecular structure
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methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate

ChemBase ID: 175014
Molecular Formular: C29H34O8
Molecular Mass: 510.57546
Monoisotopic Mass: 510.22536805
SMILES and InChIs

SMILES:
C1=CC(=O)[C@]2([C@H]([C@@]1(C=O)C)[C@H]([C@@H]1[C@]([C@@H]2CC(=O)OC)(C2=C([C@@H](C[C@H]2O1)c1ccoc1)C)C)OC(=O)C)C
Canonical SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C=O)OC(=O)C
InChI:
InChI=1S/C29H34O8/c1-15-18(17-8-10-35-13-17)11-19-23(15)29(5)20(12-22(33)34-6)28(4)21(32)7-9-27(3,14-30)25(28)24(26(29)37-19)36-16(2)31/h7-10,13-14,18-20,24-26H,11-12H2,1-6H3/t18-,19-,20-,24-,25+,26-,27+,28+,29-/m1/s1
InChIKey:
KTZMJZLZKQMODA-AGKCECBESA-N

Cite this record

CBID:175014 http://www.chembase.cn/molecule-175014.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
IUPAC Traditional name
methyl 2-[(1S,2R,3S,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-4-formyl-13-(furan-3-yl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-dien-9-yl]acetate
Synonyms
(2R,3aR,4aS,5R,5aS,6R,9aR,10S,10aR)-5-(Acetyloxy)-6-formyl-2-(3-furanyl)-3,3a,4a,5,5a,6,9,9a,10,10a-decahydro-1,6,9a,10a-tetramethyl-9-oxo-2H-cyclopenta[b]naphtho[2,3-d]furan-10-acetic Acid Methyl Ester
(4α,5α,6α,7α,15β,17α)-6-(Acetyloxy)-7,15:21,23-diepoxy-4-formyl-4,8-dimethyl-1-oxo-24-nor-12,13-secochola-2,13,20,22-tetraen-12-oic Acid Methyl Ester
Nimbanal
CAS Number
120462-51-3
PubChem SID
164230924
PubChem CID
14194023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N476210 external link Add to cart
PubChem 14194023 external link
Data Source Data ID Price
TRC
N476210 external link Add to cart Please log in.
Data Source Data ID
PubChem 14194023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7620041  LogD (pH = 7.4) 2.7620041 
Log P 2.7620041  Molar Refractivity 133.5832 cm3
Polarizability 52.270485 Å3 Polar Surface Area 109.11 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Off-white Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N476210 external link
Nimbin (N476280) derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cohen, E., et al.: Life Sci., 58, 1075 (1996)
  • • Roy, A., et al.: Biol. Pharm. Bull., 29, 191 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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