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(1R,2S,3R,5R,6R,7R,10R,13R,14R,17S,19S)-3-hydroxy-10,13,14,18,18-pentamethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-21-one

PubChem CID: 25087441

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Compound Synonyms CHEMBL478965
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 906.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2S,3R,5R,6R,7R,10R,13R,14R,17S,19S)-3-hydroxy-10,13,14,18,18-pentamethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-21-one
Prediction Hob 0.0
Xlogp 8.0
Molecular Formula C30H46O3
Prediction Swissadme 0.0
Inchi Key CTONZDMPRGEDGA-CFLLAIFQSA-N
Fcsp3 0.9
Logs -5.913
Rotatable Bond Count 1.0
Logd 5.11
Compound Name (1R,2S,3R,5R,6R,7R,10R,13R,14R,17S,19S)-3-hydroxy-10,13,14,18,18-pentamethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-21-one
Prediction Hob Swissadme 0.0
Exact Mass 454.345
Formal Charge 0.0
Monoisotopic Mass 454.345
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 454.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -7.645709000000002
Inchi InChI=1S/C30H46O3/c1-17(2)18-8-11-27(5)14-15-28(6)19(23(18)27)16-20(31)24-29(28,7)12-9-21-26(3,4)22-10-13-30(21,24)25(32)33-22/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22-,23+,24-,27+,28+,29+,30+/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3C[C@H]([C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@]46CC[C@@H](C5(C)C)OC6=O)C)O)C
Nring 7.0
Defined Bond Stereocenter Count 0.0

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