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65441-59-0 molecular structure
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(1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane

ChemBase ID: 126758
Molecular Formular: C30H54
Molecular Mass: 414.74976
Monoisotopic Mass: 414.42255173
SMILES and InChIs

SMILES:
C[C@H](CCCC(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)CCC[C@H]4[C@]3(C)CC[C@]12C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC[C@@H]2[C@H]1CCCC2(C)C)C)C)C)C
InChI:
InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-16-18-30(8)26-15-14-24-25(13-10-17-27(24,4)5)28(26,6)19-20-29(23,30)7/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25-,26-,28+,29-,30+/m1/s1
InChIKey:
ZYZJWAJOTPNVPI-AUAIAXQGSA-N

Cite this record

CBID:126758 http://www.chembase.cn/molecule-126758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane
IUPAC Traditional name
(1S,2R,7R,10R,11S,14R,15R)-1,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane
Synonyms
Cucurbitane
CAS Number
65441-59-0
PubChem SID
162221086
PubChem CID
71306378
Wikipedia Title
Cucurbitane

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) 9.7923  LogD (pH = 7.4) 9.7923 
Log P 9.7923  Molar Refractivity 131.5958 cm3
Polarizability 53.17884 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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