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128-23-4 molecular structure
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(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

ChemBase ID: 5200
Molecular Formular: C21H32O2
Molecular Mass: 316.47758
Monoisotopic Mass: 316.24023026
SMILES and InChIs

SMILES:
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES:
O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI:
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey:
XMRPGKVKISIQBV-XWOJZHJZSA-N

Cite this record

CBID:5200 http://www.chembase.cn/molecule-5200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
(1S,2S,7R,10R,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
5β-pregnane-3,20-dione
(5β)-pregnane-3,20-dione
Synonyms
(5BETA)-PREGNANE-3,20-DIONE
5β-Pregnane-3,20-dione
5β-Pregnan-3,20-dione
NSC 82868
U 2411
5β-Dihydro Progesterone
CAS Number
128-23-4
PubChem SID
99444028
160968630
PubChem CID
92745

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
D449280 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 19.343395  H Acceptors
H Donor LogD (pH = 5.5) 4.194439 
LogD (pH = 7.4) 4.194439  Log P 4.194439 
Molar Refractivity 91.8786 cm3 Polarizability 36.6383 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 4.06  LOG S -5.39 
Solubility (Water) 1.29e-03 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB07557 external link
Drug information: experimental
Toronto Research Chemicals - D449280 external link
A metabolite of the neuroactive steroid Progesterone (PROG) (P755900).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wiebe, J., et al.: Cancer Res., 60, 936 (2000)
  • • Lacasa, D., et al.: J. Biol. Chem., 276, 11512 (2000)
  • • Johansson, I., et al.: Brain Res., 934, 125 (2000)
  • • Leonhardt, S., et al.: Steroids, 68, 761 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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