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35833-70-6 molecular structure
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(1R,2R,5R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

ChemBase ID: 305261
Molecular Formular: C29H46O4
Molecular Mass: 458.67314
Monoisotopic Mass: 458.33960995
SMILES and InChIs

SMILES:
C1[C@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@]1(C)OC(=O)CC1)C)C)C)(C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CCC(=O)O1)C)C
InChI:
InChI=1S/C29H46O4/c1-18(30)32-23-12-14-26(4)21(25(23,2)3)11-16-28(6)22(26)9-8-19-20(10-15-27(19,28)5)29(7)17-13-24(31)33-29/h19-23H,8-17H2,1-7H3/t19-,20+,21+,22-,23-,26+,27-,28-,29+/m1/s1
InChIKey:
CKGAIIJMVWESST-LKJFLBAOSA-N

Cite this record

CBID:305261 http://www.chembase.cn/molecule-305261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
IUPAC Traditional name
(1R,2R,5R,7R,10R,11R,14S,15R)-2,6,6,10,11-pentamethyl-14-[(2S)-2-methyl-5-oxooxolan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate
Synonyms
Cabraleahydroxylactone acetate
CAS Number
35833-70-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01708
Data Source Data ID Price
BioBioPha
BBP01708 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.85548  LogD (pH = 7.4) 5.85548 
Log P 5.85548  Molar Refractivity 128.3675 cm3
Polarizability 52.024803 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Cryst. expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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