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164265963 molecular structure
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(2R,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

ChemBase ID: 210053
Molecular Formular: C26H35NO4S2
Molecular Mass: 489.6904
Monoisotopic Mass: 489.20075061
SMILES and InChIs

SMILES:
[C@]12([C@@](C(=O)CSC(=S)N3CCCC3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CCC1C2C(=O)C[C@]2(C1CC[C@]2(O)C(=O)CSC(=S)N1CCCC1)C)C
InChI:
InChI=1S/C26H35NO4S2/c1-24-9-7-17(28)13-16(24)5-6-18-19-8-10-26(31,25(19,2)14-20(29)22(18)24)21(30)15-33-23(32)27-11-3-4-12-27/h13,18-19,22,31H,3-12,14-15H2,1-2H3/t18?,19?,22?,24-,25-,26-/m0/s1
InChIKey:
BUZLPIXFSDVRRH-BSLJHEEESA-N

Cite this record

CBID:210053 http://www.chembase.cn/molecule-210053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione
IUPAC Traditional name
(2R,14R,15S)-14-hydroxy-2,15-dimethyl-14-[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione
PubChem SID
164265963
PubChem CID
16403091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.648008  H Acceptors
H Donor LogD (pH = 5.5) 3.9545753 
LogD (pH = 7.4) 3.954573  Log P 3.9545753 
Molar Refractivity 136.0716 cm3 Polarizability 53.236954 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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