[(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 3-methylbutanoate
PubChem CID: 11968706
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| 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 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C46H74O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZSCXNRYYDHXMDL-IDOLEYRVSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -1.881 |
| Rotatable Bond Count | 19.0 |
| Logd | -0.018 |
| 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 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.528 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 787.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.238445600000002 |
| Inchi | InChI=1S/C46H74O10/c1-12-32(27(4)5)14-13-28(6)36-17-18-37-35-16-15-33-24-34(19-21-45(33,10)38(35)20-22-46(36,37)11)55-44-43(54-31(9)49)42(53-30(8)48)41(52-29(7)47)39(56-44)25-51-40(50)23-26(2)3/h15,26-28,32,34-39,41-44H,12-14,16-25H2,1-11H3/t28-,32?,34+,35?,36?,37?,38?,39+,41+,42-,43+,44+,45+,46-/m1/s1 |
| Smiles | CCC(CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)COC(=O)CC(C)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients