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(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone
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ChemBase ID:
126798
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Molecular Formular:
C24H31Cl2N5O7
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Molecular Mass:
572.43824
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Monoisotopic Mass:
571.16005372
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SMILES and InChIs
SMILES:
O=C1[C@H](CO)NC(=O)[C@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)C[C@@H](N1)c1ccccc1)CO)C[C@H]([C@H]2Cl)Cl)CC
Canonical SMILES:
OC[C@@H]1NC(=O)[C@@H](CC)NC(=O)[C@@H]2[C@H](Cl)[C@@H](CN2C(=O)[C@H](NC(=O)C[C@@H](NC1=O)c1ccccc1)CO)Cl
InChI:
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)/t13-,14+,15-,16+,17+,19-,20+/m1/s1
InChIKey:
PMBVHCCVEPYDSN-BADCMNFISA-N
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Cite this record
CBID:126798 http://www.chembase.cn/molecule-126798.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,6S,9R,13S,17R,18S,18aR)-17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone
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IUPAC Traditional name
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Synonyms
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Cyclo[(R)-3-phenyl-β-alanyl-L-seryl-(2α,3α,4α)-3,4-dichloro-L-prolyl-L-2-aminobutanoyl-L-seryl]
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Yellowed rice toxin
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Cyclochlorotine
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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KEGG ID
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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8.84773
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H Acceptors
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7
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H Donor
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6
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LogD (pH = 5.5)
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-1.6577196
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LogD (pH = 7.4)
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-1.6710542
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Log P
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-1.6575469
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Molar Refractivity
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134.7928 cm3
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Polarizability
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53.26394 Å3
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Polar Surface Area
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177.17 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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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent