[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl heptadecanoate
PubChem CID: 15959352
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| Compound Synonyms | Stigmasta-5-en-3-O-(6-O-heptadecanoyl-.beta.-D-glucopyranoside, [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl heptadecanoate |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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]-3,4,5-trihydroxyoxan-2-yl]methyl heptadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.6 |
| Molecular Formula | C52H92O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHWGMFXJSFQQTR-VFPHLYKHSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -6.797 |
| Rotatable Bond Count | 26.0 |
| Logd | 7.622 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl heptadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.684 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.684 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 829.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.112566199999996 |
| Inchi | InChI=1S/C52H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-46(53)57-35-45-47(54)48(55)49(56)50(59-45)58-40-30-32-51(6)39(34-40)26-27-41-43-29-28-42(52(43,7)33-31-44(41)51)37(5)24-25-38(9-2)36(3)4/h26,36-38,40-45,47-50,54-56H,8-25,27-35H2,1-7H3/t37-,38-,40+,41+,42-,43+,44+,45-,47-,48+,49-,50-,51+,52-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCC(=O)OC[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[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients