7-Dehydrocholesterol | SBID = 32 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 20.2
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 8.0
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 1.0
Number of H-Bond Acceptors: 1.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 7.0
3D Volume/Å3: 324.2
Sum Formula: C27H44O
M / g/mol: 384.648
Complexity: 643.0
Number of Conformers: 9.0

Identifiers

  • Tags:
  • Name: 7-Dehydrocholesterol
  • Preferred Abbreviation: 7-Dehydrocholesterol
  • IUPAC Name: (3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
  • CAS: 434-16-2
  • CID: 439423
  • InChiKey: UCTLRSWJYQTBFZ-DDPQNLDTSA-N
  • InChi: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
  • CanoSmiles: CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
  • IsoSmiles: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C