BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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17-alpha-hydroxyprogesterone

Graphical representations:

17-alpha-hydroxyprogesterone image

Molecular Formula: C21 H30 O3

Natural Isotopic Abundance Mass: 330.4611

Mono-Isotopic Molecular Masses:

  • C12N14: 330.2194948293
  • C13N14: 351.2899464231
  • C12N15: 330.2194948293
  • C13N15: 351.2899464231

InCHi String: InChI=1S/C21H30O3/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/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

canonical SMILES: CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O

isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PUBCHEM iupac SYSTEMATIC NAME
(8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

PubChem Substance (SID):   111677743   841444   47870805
PubChem Compound (CID):   6238
KEGG: Compound ID   C01176
CAS Registry IDs:   68-96-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H5752_SIGMA   ChEBI CHEBI:17252   ChemBank Lopac0_000565   Emory University Molecular Libraries Screening Center EU-0100565   HSDB 3343   ZINC ZINC03875457   ChemIDplus 000068962   ChemSpider 6002   BIND 746   EINECS 200-699-4   Beilstein Handbook Reference 4-08-00-02189   MMCD cq_00806   MDL MFCD00003659

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.