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2221-95-6 molecular structure
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(1S,4aS,4bS,7S,8aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene

ChemBase ID: 125184
Molecular Formular: C19H34
Molecular Mass: 262.47326
Monoisotopic Mass: 262.26605109
SMILES and InChIs

SMILES:
C1C[C@@H]([C@@H]2CC[C@@H]3[C@H](CC[C@H](C(C)C)C3)[C@@]2(C)C1)C
Canonical SMILES:
CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCC[C@@H]1C)C
InChI:
InChI=1S/C19H34/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h13-18H,5-12H2,1-4H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKey:
HTNCYKZTYXSRHL-DYKIIFRCSA-N

Cite this record

CBID:125184 http://www.chembase.cn/molecule-125184.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,4aS,4bS,7S,8aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene
IUPAC Systematic name
(1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene
IUPAC Traditional name
(1S,4aS,4bS,7S,8aS,10aS)-7-isopropyl-1,4a-dimethyl-dodecahydro-1H-phenanthrene
Synonyms
18-Norabietane
CAS Number
2221-95-6
PubChem SID
162219534
PubChem CID
6451376
Chemspider ID
4953842
Wikipedia Title
18-Norabietane

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.271984  LogD (pH = 7.4) 6.271984 
Log P 6.271984  Molar Refractivity 83.3219 cm3
Polarizability 33.60564 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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