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77016-85-4 molecular structure
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(1S,2S,10R,11S,15S)-15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione

ChemBase ID: 129024
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
SMILES and InChIs

SMILES:
O=C1C=C2[C@@](CC#C)([C@H]3CC[C@@]4(C(=O)CC[C@H]4[C@@H]3CC2)C)CC1
Canonical SMILES:
C#CC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI:
InChI=1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1
InChIKey:
JKPDEYAOCSQBSZ-OEUJLIAZSA-N

Cite this record

CBID:129024 http://www.chembase.cn/molecule-129024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,10R,11S,15S)-15-methyl-2-(prop-2-yn-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,14-dione
IUPAC Traditional name
plomestane
Synonyms
Plomestane
CAS Number
77016-85-4
PubChem SID
162223325
PubChem CID
9904788
Chemspider ID
8080442
Wikipedia Title
Plomestane

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.863089  H Acceptors
H Donor LogD (pH = 5.5) 4.0109334 
LogD (pH = 7.4) 4.0109334  Log P 4.0109334 
Molar Refractivity 91.2711 cm3 Polarizability 35.299 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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