(2R,3S,4R,5S,6S)-2-[[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7,16-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol
PubChem CID: 14702506
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3S,4R,5S,6S)-2-[[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7,16-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C34H56O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCHSEISSFMEKOL-CCSNDEMQSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.452 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.384 |
| Compound Name | (2R,3S,4R,5S,6S)-2-[[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7,16-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.403 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 576.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.148353000000004 |
| Inchi | InChI=1S/C34H56O7/c1-17(2)18(3)8-9-19(4)28-26(36)16-24-27-23(11-13-34(24,28)7)33(6)12-10-22(14-21(33)15-25(27)35)41-32-31(39)30(38)29(37)20(5)40-32/h15,17,19-20,22-32,35-39H,3,8-14,16H2,1-2,4-7H3/t19-,20+,22+,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+,34+/m1/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4[C@H](C=C3C2)O)C[C@@H]([C@@H]5[C@H](C)CCC(=C)C(C)C)O)C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients