(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6R,8R,10R,12S,14S,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 118987130
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| Compound Synonyms | 3,6,12-Trihydroxydammar-10(22),24-diene-O-rhamnosyl-(1-2)-glucopyranoside, 126223-28-7, beta-D-Glucopyranoside, (3beta,6alpha,12beta,20Z)-3,12-dihydroxydammara-20(22),24-dien-6-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)- |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6R,8R,10R,12S,14S,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C42H70O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOMBXPYXWGTFNR-WHVUVLPGSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -4.316 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.644 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6R,8R,10R,12S,14S,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.487 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 767.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.915062000000004 |
| Inchi | InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24-,25+,26+,27?,28-,29?,30-,31+,32+,33-,34+,35+,36?,37-,38+,40+,41-,42+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3C[C@@]4(C(C[C@@H](C5[C@@]4(CC[C@@H]5/C(=C\CC=C(C)C)/C)C)O)[C@@]6(C3C([C@H](CC6)O)(C)C)C)C)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients