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(4S,4aR,5S,6S)-4-[(2,2-dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-2-carboxylic acid
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ChemBase ID:
163718
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Molecular Formular:
C25H36O7
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Molecular Mass:
448.54914
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Monoisotopic Mass:
448.24610349
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SMILES and InChIs
SMILES:
[C@@H]1([C@H](CC=C2[C@@H]1[C@H](CC(=C2)C(=O)O)OC(=O)C(CC)(C)C)C)CC[C@@H]1C[C@H](CC(=O)O1)O
Canonical SMILES:
CCC(C(=O)O[C@H]1CC(=CC2=CC[C@@H]([C@@H]([C@@H]12)CC[C@@H]1C[C@@H](O)CC(=O)O1)C)C(=O)O)(C)C
InChI:
InChI=1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h7,10,14,17-20,22,26H,5-6,8-9,11-13H2,1-4H3,(H,28,29)/t14-,17+,18+,19-,20-,22-/m0/s1
InChIKey:
CGKWQIRKHPKYEV-BPTCXLADSA-N
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Cite this record
CBID:163718 http://www.chembase.cn/molecule-163718.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S,4aR,5S,6S)-4-[(2,2-dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-2-carboxylic acid
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IUPAC Traditional name
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(4S,4aR,5S,6S)-4-[(2,2-dimethylbutanoyl)oxy]-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-methyl-3,4,4a,5,6,7-hexahydronaphthalene-2-carboxylic acid
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Synonyms
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3-[[Amino[bis(2-chloroethyl)amino]phosphinyl]oxy]propanoic Acid-d4
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N,N-Bis(2-chloroethyl)phosphorodiamidate Hydracrylic Acid-d4
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Asta 5754-d4
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Carboxycyclophosphamide-d4
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NSC 145124-d4
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Carboxyphosphamide-d4
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[4S-[4α,4aβ,5β(2S*,4S*),6β]]-4-(2,2-Dimethyl-1-oxobutoxy)-3,4,4a,5,6,7-hexahydro-6-methyl-5-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-2-naphthalenecarboxylic Acid
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6-Carboxy Δ-5',4',5,6-Simvastatin
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CAS Number
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PubChem SID
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PubChem CID
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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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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.589892
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.6467917
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LogD (pH = 7.4)
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0.8713047
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Log P
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3.606236
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Molar Refractivity
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119.134 cm3
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Polarizability
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46.816006 Å3
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Polar Surface Area
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110.13 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Takamizawa, A., et al.: J. Med. Chem., 18, 376 (1975)
- • Jones, R.J., et al.: J. Hematother., 1, 343 (1975)
- • Biggs, D., et al.: Prog. Clin. Biol. Res., 389, 9 (1975)
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PATENTS
PATENTS
PubChem Patent
Google Patent