[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(3S,10R,13R)-17-[(2R)-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]oxan-2-yl]methyl hexadecanoate
PubChem CID: 11968707
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(3S,10R,13R)-17-[(2R)-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]oxan-2-yl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 16.8 |
| Molecular Formula | C57H96O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBZURISFBWQCNL-FFZJTBMESA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -6.821 |
| Rotatable Bond Count | 31.0 |
| Logd | 6.724 |
| Compound Name | [(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(3S,10R,13R)-17-[(2R)-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]oxan-2-yl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.7 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 941.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.227187 |
| Inchi | InChI=1S/C57H96O10/c1-11-13-14-15-16-17-18-19-20-21-22-23-24-25-51(61)62-37-50-52(63-40(6)58)53(64-41(7)59)54(65-42(8)60)55(67-50)66-45-32-34-56(9)44(36-45)28-29-46-48-31-30-47(57(48,10)35-33-49(46)56)39(5)26-27-43(12-2)38(3)4/h28,38-39,43,45-50,52-55H,11-27,29-37H2,1-10H3/t39-,43?,45+,46?,47?,48?,49?,50+,52+,53-,54+,55+,56+,57-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@]5(C(C4CC=C3C2)CCC5[C@H](C)CCC(CC)C(C)C)C)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients