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Chondrillast-7-enol

PubChem CID: 5283639

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Compound Synonyms Chondrillast-7-enol, 22-Dihydrochondrillasterol, Poriferast-7-en-3beta-ol, 18525-35-4, Dihydrochondrillasterol, (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Stigmast-7-en-3-ol,(3.beta, Stigmast-7-en-3-ol, poriferst-7-enol, Stigmast-7-en-3-ol, (3b,5a,24S)-, .delta.7-Chondrillastenol, Stigmast-7-en-3-ol #, 5.alpha.-Stigmast-7-en-3.beta.-ol, (24S)-, Stigmast-7-en-3-ol, (3.beta.,5.alpha.,24S)-, CHEMBL238597, 5alpha-poriferast-7-en-3beta-ol, DTXSID10415282, CHEBI:173016, YSKVBPGQYRAUQO-XCFYOIDPSA-N, 24beta-ethylcholest-7-en-3beta-ol, HY-N12546, LMST01040125, AKOS040735500, CS-0928909
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q965D5
Iupac Name (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Prediction Hob 1.0
Xlogp 9.1
Molecular Formula C29H50O
Prediction Swissadme 0.0
Inchi Key YSKVBPGQYRAUQO-XCFYOIDPSA-N
Fcsp3 0.9310344827586208
Logs -6.906
Rotatable Bond Count 6.0
Logd 6.849
Compound Name Chondrillast-7-enol
Prediction Hob Swissadme 0.0
Exact Mass 414.386
Formal Charge 0.0
Monoisotopic Mass 414.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 414.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.7356516000000015
Inchi InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
Smiles CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0