[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(3S,8R,9S,10R,13S,14S)-17-[(2R,4R,5R)-2-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] acetate
PubChem CID: 163116078
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(3S,8R,9S,10R,13S,14S)-17-[(2R,4R,5R)-2-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C37H60O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAUSQCXSRUIZPC-BKBYAHHRSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -5.238 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.978 |
| Compound Name | [(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-[[(3S,8R,9S,10R,13S,14S)-17-[(2R,4R,5R)-2-hydroxy-4,5,6-trimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.434 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 616.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.951456000000003 |
| Inchi | InChI=1S/C37H60O7/c1-20(2)22(4)21(3)19-37(9,41)30-13-12-28-27-11-10-25-18-26(14-16-35(25,7)29(27)15-17-36(28,30)8)44-34-32(40)31(39)33(23(5)42-34)43-24(6)38/h10,13,20-23,26-29,31-34,39-41H,11-12,14-19H2,1-9H3/t21-,22-,23+,26+,27+,28+,29+,31+,32+,33-,34+,35+,36+,37-/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]4CC=C3C2)CC=C5[C@@](C)(C[C@@H](C)[C@H](C)C(C)C)O)C)C)O)O)OC(=O)C |
| 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