(2S)-2-(2-methylprop-1-enyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 57391717
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| Compound Synonyms | CHEMBL1951710 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(2-methylprop-1-enyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C36H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OOUUEFLYYMXMML-DURLFHHWSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -4.664 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.858 |
| Compound Name | (2S)-2-(2-methylprop-1-enyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.5868832000000035 |
| Inchi | InChI=1S/C36H56O8/c1-19(2)16-20-17-22(31(41)42-20)21-10-14-35(6)23(21)8-9-26-34(5)13-12-27(33(3,4)25(34)11-15-36(26,35)7)44-32-30(40)29(39)28(38)24(18-37)43-32/h16-17,20-21,23-30,32,37-40H,8-15,18H2,1-7H3/t20-,21+,23+,24+,25-,26+,27-,28+,29-,30+,32-,34-,35+,36+/m0/s1 |
| Smiles | CC(=C[C@H]1C=C(C(=O)O1)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all