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(25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol

PubChem CID: 52931335

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Compound Synonyms (25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol, CHEBI:187418, LMST01010323, (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
Topological Polar Surface Area 101.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 656.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (3S,5S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15,16-tetrol
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C27H48O5
Prediction Swissadme 0.0
Inchi Key LOHYQIICSUGJLE-ULEKDTFZSA-N
Fcsp3 1.0
Logs -3.473
Rotatable Bond Count 6.0
Logd 4.132
Compound Name (25S)-5alpha-cholestan-3beta,6beta,15alpha,16beta,26-pentol
Prediction Hob Swissadme 0.0
Exact Mass 452.35
Formal Charge 0.0
Monoisotopic Mass 452.35
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 452.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.959591200000001
Inchi InChI=1S/C27H48O5/c1-15(14-28)6-5-7-16(2)22-24(31)25(32)23-18-13-21(30)20-12-17(29)8-10-26(20,3)19(18)9-11-27(22,23)4/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+/m0/s1
Smiles C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)CO
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients
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