(2S,3S,4R,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3aR,5aS,5bR,7aR,9S,11aS,11bS,13aR,13bR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 162907520
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4R,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3aR,5aS,5bR,7aR,9S,11aS,11bS,13aR,13bR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C42H70O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LNPWCBPVYQFSHY-YTULECCCSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -4.675 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.488 |
| Compound Name | (2S,3S,4R,5S)-2-[(2S,3R,4S,5R,6R)-6-[[(1S,3aR,5aS,5bR,7aR,9S,11aS,11bS,13aR,13bR)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.497 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 735.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.152774400000002 |
| Inchi | InChI=1S/C42H70O10/c1-22(2)23-10-14-38(5)18-19-42(9)40(7)16-11-26-37(3,4)28(13-15-39(26,6)27(40)12-17-41(42,8)34(23)38)51-36-32(48)30(46)33(25(20-43)50-36)52-35-31(47)29(45)24(44)21-49-35/h23-36,43-48H,1,10-21H2,2-9H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34-,35+,36+,38-,39-,40-,41-,42+/m1/s1 |
| Smiles | CC(=C)[C@H]1CC[C@]2([C@@H]1[C@]3(CC[C@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO)O[C@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Moschata (Plant) Rel Props:Source_db:cmaup_ingredients