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(1S,2R,10S,11S,14R,15S)-14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
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ChemBase ID:
128645
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Molecular Formular:
C23H30O4
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Molecular Mass:
370.4819
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Monoisotopic Mass:
370.21440944
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SMILES and InChIs
SMILES:
O=C1C=C2C(=C[C@@H]3[C@H](CC[C@@]4([C@@](OC(=O)C)(C(=O)C)CC[C@@H]34)C)[C@H]2CC1)C
Canonical SMILES:
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)CC[C@H]12)C)C(=O)C
InChI:
InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
InChIKey:
IIVBFTNIGYRNQY-YQLZSBIMSA-N
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Cite this record
CBID:128645 http://www.chembase.cn/molecule-128645.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10S,11S,14R,15S)-14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
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IUPAC Traditional name
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(1S,2R,10S,11S,14R,15S)-14-acetyl-8,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
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Synonyms
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Nomegestrol acetate
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17-(Acetyloxy)-6-methyl-19-norpregna-4,6-diene-3,20-dione
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6-Methyl-17.alpha.-acetoxy-6-19-norprogesterone
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Lutenyl
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Surplant
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TX 066
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Uniplant
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CAS Number
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PubChem SID
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PubChem CID
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ATC CODE
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Chemspider 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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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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17.82221
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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3.4236972
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LogD (pH = 7.4)
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3.4236972
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Log P
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3.4236972
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Molar Refractivity
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104.1803 cm3
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Polarizability
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40.604465 Å3
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Polar Surface Area
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60.44 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Pharmacology Properties
Product Information
Bioassay(PubChem)
Admin Routes
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Oral
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Show
data source
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Legal Status
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Rx-only
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Show
data source
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DETAILS
DETAILS
Wikipedia
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
- • Vukusic, S., et al.: J. Neurol. Sci., 286, 114 (2009)
- • Barbosa, I., et al.: Gynecol., Endocrinol., 25, 269 (2009)
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PATENTS
PATENTS
PubChem Patent
Google Patent