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85652-20-3 molecular structure
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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

ChemBase ID: 128645
Molecular Formular: C23H30O4
Molecular Mass: 370.4819
Monoisotopic Mass: 370.21440944
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

Cite this record

CBID:128645 http://www.chembase.cn/molecule-128645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
Synonyms
Nomegestrol acetate
17-(Acetyloxy)-6-methyl-19-norpregna-4,6-diene-3,20-dione
6-Methyl-17.alpha.-acetoxy-6-19-norprogesterone
Lutenyl
Surplant
TX 066
Uniplant
CAS Number
85652-20-3
58652-20-3
PubChem SID
162222952
PubChem CID
91668
ATC CODE
G03DB04
Chemspider ID
82771
Wikipedia Title
Nomegestrol_acetate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.82221  H Acceptors
H Donor LogD (pH = 5.5) 3.4236972 
LogD (pH = 7.4) 3.4236972  Log P 3.4236972 
Molar Refractivity 104.1803 cm3 Polarizability 40.604465 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
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Legal Status
Rx-only expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - N635855 external link
Progetin used in implantable hormone replacement therapies.

REFERENCES

REFERENCES

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  • • 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

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INTERNET

INTERNET

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