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62820-11-5 molecular structure
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(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate

ChemBase ID: 306369
Molecular Formular: C29H36O6
Molecular Mass: 480.59254
Monoisotopic Mass: 480.25118887
SMILES and InChIs

SMILES:
C1=C(C(=O)[C@@]2([C@@H]([C@@H]3[C@@](CC[C@H]4[C@@H]1C4(C)C)(O3)C)[C@H]([C@H](C2)C)O)OC(=O)/C=C/c1ccccc1)CO
Canonical SMILES:
OCC1=C[C@@H]2[C@@H](C2(C)C)CC[C@@]2([C@@H]([C@@H]3[C@](C1=O)(OC(=O)/C=C/c1ccccc1)C[C@@H]([C@@H]3O)C)O2)C
InChI:
InChI=1S/C29H36O6/c1-17-15-29(34-22(31)11-10-18-8-6-5-7-9-18)23(24(17)32)26-28(4,35-26)13-12-20-21(27(20,2)3)14-19(16-30)25(29)33/h5-11,14,17,20-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,19-14+/t17-,20-,21+,23+,24-,26+,28+,29+/m0/s1
InChIKey:
ZLHWPIKKGZWBKR-JARHKAFQSA-N

Cite this record

CBID:306369 http://www.chembase.cn/molecule-306369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate
IUPAC Traditional name
(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-11-(hydroxymethyl)-4,8,8,15-tetramethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl (2E)-3-phenylprop-2-enoate
Synonyms
Jolkinol A
CAS Number
62820-11-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03201
Data Source Data ID Price
BioBioPha
BBP03201 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.370971  H Acceptors
H Donor LogD (pH = 5.5) 4.3573585 
LogD (pH = 7.4) 4.3573585  Log P 4.3573585 
Molar Refractivity 133.0024 cm3 Polarizability 52.134 Å3
Polar Surface Area 96.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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