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(4aS,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-5'-[2-(2-methylbenzoyloxy)ethyl]-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-ylmethyl 2-methylbenzoate
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ChemBase ID:
210217
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Molecular Formular:
C39H52O7
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Molecular Mass:
632.82598
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Monoisotopic Mass:
632.371304
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SMILES and InChIs
SMILES:
[C@]12([C@]3(O[C@](CC3)(COC(=O)c3c(C)cccc3)CCOC(=O)c3c(C)cccc3)[C@@H](CCC1[C@]1([C@@H](OC(OC1)(C)C)CC2)C)C)C
Canonical SMILES:
O=C(c1ccccc1C)OC[C@@]1(CCOC(=O)c2ccccc2C)CC[C@@]2(O1)[C@H](C)CCC1[C@]2(C)CC[C@H]2[C@@]1(C)COC(O2)(C)C
InChI:
InChI=1S/C39H52O7/c1-26-12-8-10-14-29(26)33(40)42-23-22-38(25-43-34(41)30-15-11-9-13-27(30)2)20-21-39(46-38)28(3)16-17-31-36(6)24-44-35(4,5)45-32(36)18-19-37(31,39)7/h8-15,28,31-32H,16-25H2,1-7H3/t28-,31?,32+,36+,37+,38+,39-/m1/s1
InChIKey:
QVTUTMZLEQYKNU-ZSPNYESDSA-N
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Cite this record
CBID:210217 http://www.chembase.cn/molecule-210217.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4aS,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-5'-[2-(2-methylbenzoyloxy)ethyl]-decahydro-1H-spiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-ylmethyl 2-methylbenzoate
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IUPAC Traditional name
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(4aS,5'S,6aS,7R,8R,10bR)-3,3,6a,8,10b-pentamethyl-5'-[2-(2-methylbenzoyloxy)ethyl]-octahydrospiro[naphtho[2,1-d][1,3]dioxine-7,2'-oxolane]-5'-ylmethyl 2-methylbenzoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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8.532406
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LogD (pH = 7.4)
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8.532406
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Log P
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8.532406
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Molar Refractivity
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178.0041 cm3
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Polarizability
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70.129814 Å3
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Polar Surface Area
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80.29 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent