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903-67-3 molecular structure
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(1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

ChemBase ID: 176908
Molecular Formular: C21H34O3
Molecular Mass: 334.49286
Monoisotopic Mass: 334.25079495
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@]1([C@@H](O)C)O)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(O)[C@@H](O)C)C)C1)C
InChI:
InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,13,15-18,22-24H,5-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey:
XGUQCUDPXSTKLI-PUOFRWEFSA-N

Cite this record

CBID:176908 http://www.chembase.cn/molecule-176908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol
IUPAC Traditional name
(1S,2R,5S,10R,11S,14R,15S)-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol
Synonyms
Pregn-5-ene-3β,17,20α-triol
(3β,17α,20S)-Pregn-5-ene-3,17,20-triol
Pregn-5-ene-3β,17α,20α-triol
Δ5-Pregnene-3β,17α,20(S)-triol
(3β,20S)-Pregn-5-ene-3,17,20-triol
CAS Number
903-67-3
PubChem SID
164232818
PubChem CID
150863

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P712325 external link Add to cart
PubChem 150863 external link
Data Source Data ID Price
TRC
P712325 external link Add to cart Please log in.
Data Source Data ID
PubChem 150863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.417368  H Acceptors
H Donor LogD (pH = 5.5) 2.448419 
LogD (pH = 7.4) 2.4484186  Log P 2.448419 
Molar Refractivity 96.0819 cm3 Polarizability 38.107162 Å3
Polar Surface Area 60.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

TRC TRC
Toronto Research Chemicals - P712325 external link
(3β,20R)-Pregn-5-ene-3,17,20-triol is a steroid metabolite of Pregnenolone (P712200).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, S., et al.: Chem. Phys. Lipids, 99, 33 (1999)
  • • Shackleton, C., et al.: Steroids, 64, 446 (1999)
  • • Ruan, B., et a.: J. Lipid Res., 42, 799 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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