[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 145976777
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| Compound Synonyms | CHEMBL4203534 |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C48H61NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKAYZJMOVNQJSQ-LQVLGYDOSA-N |
| Fcsp3 | 0.6041666666666666 |
| Logs | -4.469 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.137 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbutanoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 939.389 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 939.389 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 940.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.238968313432839 |
| Inchi | InChI=1S/C48H61NO18/c1-22(24(3)50)41(58)49-33(26-14-10-8-11-15-26)36(55)43(60)64-29-19-48(61)40(66-42(59)27-16-12-9-13-17-27)38-46(7,39(57)35(54)32(23(29)2)45(48,5)6)30(18-31-47(38,21-63-31)67-25(4)51)65-44-37(56)34(53)28(52)20-62-44/h8-17,22,24,28-31,33-38,40,44,50,52-56,61H,18-21H2,1-7H3,(H,49,58)/t22?,24?,28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C(C)C(C)O)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients