This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(2S,3R,5R,10R,13R,14S)-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: 44143979

Connections displayed (default: 10).
Loading graph...

Compound Synonyms C27H44O7, MLS002473159, CHEMBL1707235, SCHEMBL19213295, HMS2225F24, SMR001397251
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 8.0
Uniprot Id Q96QE3, Q9UNA4, O75496
Iupac Name (2S,3R,5R,10R,13R,14S)-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-JWWMQFFDSA-N
Fcsp3 0.8888888888888888
Logs -3.198
Rotatable Bond Count 5.0
Logd 0.07
Compound Name (2S,3R,5R,10R,13R,14S)-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 -2.7797804000000013
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(CCC2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0