[(2R,3S,4S,5R,6S)-6-[[(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 145963904
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| Compound Synonyms | CHEMBL4212051 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C40H56O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGANRKOCQOFTQY-AYZAQCOSSA-N |
| Fcsp3 | 0.725 |
| Logs | -4.375 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.659 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 760.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.757518800000003 |
| Inchi | InChI=1S/C40H56O14/c1-19(41)51-18-25-29(46)30(47)31(48)34(53-25)52-24-15-22-21(36(5,6)33(24)49)11-12-26-37(7)16-23(43)32(38(37,8)17-28(45)39(22,26)9)40(10,50)27(44)13-14-35(3,4)54-20(2)42/h11,13-15,22-23,25-26,29-32,34,43,46-48,50H,12,16-18H2,1-10H3/b14-13+/t22-,23-,25-,26+,29-,30+,31-,32+,34-,37+,38-,39+,40+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C[C@@H]3C(=CC[C@@H]4[C@]3(C(=O)C[C@]5([C@]4(C[C@H]([C@@H]5[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)O)C)C)C)C(C2=O)(C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Source_db:cmaup_ingredients