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Kansenone

PubChem CID: 21629615

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Compound Synonyms kansenone, (3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one, 543691-16-3, (3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-((2R)-6-methylhept-5-en-2-yl)-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-7-one, CHEMBL469279, SCHEMBL3229515
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 843.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Prediction Hob 1.0
Xlogp 8.0
Molecular Formula C30H48O2
Prediction Swissadme 0.0
Inchi Key TVMGQCAMNPECHD-KUABDJQUSA-N
Fcsp3 0.8333333333333334
Logs -5.808
Rotatable Bond Count 4.0
Logd 5.334
Compound Name Kansenone
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -7.342114400000002
Inchi InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-12-17-30(8)26-22(13-16-29(21,30)7)28(6)15-14-25(32)27(4,5)24(28)18-23(26)31/h10,20-21,24-25,32H,9,11-18H2,1-8H3/t20-,21+,24+,25+,28-,29+,30-/m1/s1
Smiles C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0