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71761-06-3 molecular structure
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(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

ChemBase ID: 130160
Molecular Formular: C29H48O
Molecular Mass: 412.69082
Monoisotopic Mass: 412.37051616
SMILES and InChIs

SMILES:
O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](CC)C(C)C)C)/C(=C)CC1
Canonical SMILES:
CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/C=C/1\C[C@@H](O)CCC1=C)C
InChI:
InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/t22-,23+,26+,27-,28+,29-/m1/s1
InChIKey:
RMDJVOZETBHEAR-PKHQGMSTSA-N

Cite this record

CBID:130160 http://www.chembase.cn/molecule-130160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
IUPAC Traditional name
(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
Synonyms
Vitamin D5
CAS Number
71761-06-3
PubChem SID
162224444
PubChem CID
9547700
71308301
Chemspider ID
7826639
Wikipedia Title
Vitamin_D5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.384342  H Acceptors
H Donor LogD (pH = 5.5) 7.8570485 
LogD (pH = 7.4) 7.8570485  Log P 7.8570485 
Molar Refractivity 132.3741 cm3 Polarizability 51.945065 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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