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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
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ChemBase ID:
210053
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Molecular Formular:
C26H35NO4S2
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Molecular Mass:
489.6904
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Monoisotopic Mass:
489.20075061
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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
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Cite this record
CBID:210053 http://www.chembase.cn/molecule-210053.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.648008
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.9545753
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LogD (pH = 7.4)
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3.954573
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Log P
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3.9545753
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Molar Refractivity
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136.0716 cm3
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Polarizability
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53.236954 Å3
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Polar Surface Area
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74.68 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent