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6587-37-7 molecular structure
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(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate

ChemBase ID: 305590
Molecular Formular: C34H54O4
Molecular Mass: 526.79016
Monoisotopic Mass: 526.40221021
SMILES and InChIs

SMILES:
C1[C@@H](C([C@H]2[C@]([C@@H]1OC(=O)C)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC[C@H]1C(=C)C)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1C[C@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C)(C)C
InChI:
InChI=1S/C34H54O4/c1-20(2)23-13-15-31(7)17-18-32(8)24(29(23)31)11-12-26-33(32,9)16-14-25-30(5,6)27(37-21(3)35)19-28(34(25,26)10)38-22(4)36/h23-29H,1,11-19H2,2-10H3/t23-,24+,25-,26-,27-,28+,29+,31+,32+,33+,34-/m0/s1
InChIKey:
PUJKRJBNTXQYSO-NIFDHWSYSA-N

Cite this record

CBID:305590 http://www.chembase.cn/molecule-305590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate
IUPAC Traditional name
(1R,2R,5R,8R,9R,10R,13S,14R,15R,17S,19S)-15-(acetyloxy)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-yl acetate
Synonyms
NPD
3-Epiglochidiol diacetate
CAS Number
6587-37-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02140
Data Source Data ID Price
BioBioPha
BBP02140 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.0266924  LogD (pH = 7.4) 7.0266924 
Log P 7.0266924  Molar Refractivity 150.6832 cm3
Polarizability 60.99655 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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