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19407-12-6 molecular structure
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(4aR,4bS,7S,8aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene

ChemBase ID: 125574
Molecular Formular: C20H36
Molecular Mass: 276.49984
Monoisotopic Mass: 276.28170115
SMILES and InChIs

SMILES:
[C@@H]12[C@H](C[C@@H](C(C)C)CC1)CC[C@H]1C(C)(C)CCC[C@]21C
Canonical SMILES:
CC([C@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)C
InChI:
InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1
InChIKey:
STIVVCHBLMGYSL-ZYNAIFEFSA-N

Cite this record

CBID:125574 http://www.chembase.cn/molecule-125574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,4bS,7S,8aS,10aS)-1,1,4a-trimethyl-7-(propan-2-yl)-tetradecahydrophenanthrene
IUPAC Traditional name
abietane
Synonyms
13α-Isopropylpodocarpane
Abietane
CAS Number
19407-12-6
PubChem SID
162219924
PubChem CID
6857485
CHEBI ID
35673
Chemspider ID
5256821
Wikipedia Title
Abietane

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.5720315  LogD (pH = 7.4) 6.5720315 
Log P 6.5720315  Molar Refractivity 87.797 cm3
Polarizability 35.45256 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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