(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 101847653
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| Topological Polar Surface Area | 199.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C39H66O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUBDJVIINOWAOD-KYVABMONSA-N |
| Fcsp3 | 0.9487179487179488 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.455 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 726.455 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 726.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.217959000000006 |
| Inchi | InChI=1S/C39H66O12/c1-18(2)7-10-26(41)19(3)29-27(42)16-25-23-9-8-21-15-22(11-13-38(21,5)24(23)12-14-39(25,29)6)49-37-34(47)32(45)35(28(17-40)50-37)51-36-33(46)31(44)30(43)20(4)48-36/h8,18-20,22-37,40-47H,7,9-17H2,1-6H3/t19-,20+,22+,23-,24+,25+,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,38+,39+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6[C@H](C)[C@H](CCC(C)C)O)O)C)C)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drosera Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Rivale (Plant) Rel Props:Source_db:cmaup_ingredients