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(2S,3R,5R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-Dimethyl-17-((2R,3R)-2,3,6-Trihydroxy-6-Methylheptan-2-Yl)-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta(A)Phenanthren-6-One

PubChem CID: 11081347

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Compound Synonyms (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one, SR-01000758986, (2S,3R,5R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-Dimethyl-17-((2R,3R)-2,3,6-Trihydroxy-6-Methylheptan-2-Yl)-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta(A)Phenanthren-6-One, 20beta-hydroxyecdysone, MLS000876951, MEGxp0_001058, CHEMBL2354392, SCHEMBL14733261, ACon0_000426, ACon1_000053, CHEBI:183878, HMS2270K10, NCGC00168839-01, SMR000440684, SR-01000758986-3, SR-01000758986-4, BRD-A50090566-001-01-1
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 869.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q13148
Iupac Name (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C27H44O7
Prediction Swissadme 0.0
Inchi Key NKDFYOWSKOHCCO-MQMWGCQISA-N
Fcsp3 0.8888888888888888
Logs -3.169
Rotatable Bond Count 5.0
Logd 0.122
Compound Name (2S,3R,5R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-Dimethyl-17-((2R,3R)-2,3,6-Trihydroxy-6-Methylheptan-2-Yl)-2,3,4,5,9,11,12,15,16,17-Decahydro-1H-Cyclopenta(A)Phenanthren-6-One
Prediction Hob Swissadme 0.0
Exact Mass 480.309
Formal Charge 0.0
Monoisotopic Mass 480.309
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 480.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -2.7797804000000017
Inchi InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15?,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
Smiles C[C@]12CCC3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0