[(2R,3S,4R,5R,6S)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-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]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
PubChem CID: 163109354
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-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]-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C36H58O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKSGCPPNBGCYHK-FVEOWRRSSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -3.244 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.339 |
| Compound Name | [(2R,3S,4R,5R,6S)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-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]-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.413 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.491182400000002 |
| Inchi | InChI=1S/C36H58O8/c1-18(2)19(3)9-10-20(4)29-27(38)16-26-25-12-11-23-15-24(13-14-35(23,7)30(25)28(39)17-36(26,29)8)44-34-32(41)33(43-22(6)37)31(40)21(5)42-34/h11,18,20-21,24-34,38-41H,3,9-10,12-17H2,1-2,4-8H3/t20-,21+,24+,25+,26+,27+,28-,29+,30-,31-,32+,33-,34+,35+,36+/m1/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@@H]5C[C@@H]([C@@H]([C@]5(C[C@H]4O)C)[C@H](C)CCC(=C)C(C)C)O)C)O)OC(=O)C)O |
| Nring | 0.0 |
| 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