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164266127 molecular structure
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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

ChemBase ID: 210217
Molecular Formular: C39H52O7
Molecular Mass: 632.82598
Monoisotopic Mass: 632.371304
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

Cite this record

CBID:210217 http://www.chembase.cn/molecule-210217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164266127
PubChem CID
16403186

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403186 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.532406  LogD (pH = 7.4) 8.532406 
Log P 8.532406  Molar Refractivity 178.0041 cm3
Polarizability 70.129814 Å3 Polar Surface Area 80.29 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

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