[(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-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 nonadecanoate
PubChem CID: 44567194
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| Compound Synonyms | CHEMBL501656 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| 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,5S)-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 nonadecanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 16.7 |
| Is Pains | False |
| Molecular Formula | C54H96O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PENVEGQZHRPXNA-JKSKDXCSSA-N |
| Fcsp3 | 0.9444444444444444 |
| Rotatable Bond Count | 28.0 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-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 nonadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.716 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 856.716 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 857.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.841200999999996 |
| Inchi | InChI=1S/C54H96O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-48(55)59-37-47-49(56)50(57)51(58)52(61-47)60-42-32-34-53(6)41(36-42)28-29-43-45-31-30-44(54(45,7)35-33-46(43)53)39(5)26-27-40(9-2)38(3)4/h28,38-40,42-47,49-52,56-58H,8-27,29-37H2,1-7H3/t39-,40+,42+,43+,44-,45+,46+,47-,49-,50+,51-,52-,53+,54-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC(=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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients