(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162845026
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C41H66O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KARICKCSCNFLNX-ZLLMYILSSA-N |
| Fcsp3 | 0.8536585365853658 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S,3E,5S)-5-ethyl-6-methylhepta-3,6-dien-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]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.466 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 718.466 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 719.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.398707800000002 |
| Inchi | InChI=1S/C41H66O10/c1-8-24(21(2)3)10-9-22(4)28-13-14-29-27-12-11-25-19-26(15-17-40(25,6)30(27)16-18-41(28,29)7)49-38-36(47)34(45)37(23(5)48-38)51-39-35(46)33(44)32(43)31(20-42)50-39/h9-11,22-24,26-39,42-47H,2,8,12-20H2,1,3-7H3/b10-9+/t22-,23-,24-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+/m0/s1 |
| Smiles | CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C)C)C(=C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ambrosia Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Toddalia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients