[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5315362
Connections displayed (default: 10).
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| Topological Polar Surface Area | 280.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(3S,4R,5S)-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 | 1.2 |
| Molecular Formula | C51H65NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRSNJXPAQBUJBL-JRIRFPIESA-N |
| Fcsp3 | 0.6078431372549019 |
| Logs | -3.622 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.628 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-(hexanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(3S,4R,5S)-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 | 979.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 979.42 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 980.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.622591142857147 |
| Inchi | InChI=1S/C51H65NO18/c1-8-9-12-21-35(56)52-37(29-17-13-10-14-18-29)39(58)46(62)67-32-23-51(63)44(69-45(61)30-19-15-11-16-20-30)42-49(7,43(60)41(66-27(3)53)36(26(32)2)48(51,5)6)33(22-34-50(42,25-65-34)70-28(4)54)68-47-40(59)38(57)31(55)24-64-47/h10-11,13-20,31-34,37-42,44,47,55,57-59,63H,8-9,12,21-25H2,1-7H3,(H,52,56)/t31-,32-,33-,34+,37?,38+,39+,40-,41+,42-,44-,47?,49+,50-,51+/m0/s1 |
| Smiles | CCCCCC(=O)NC(C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)OC6[C@H]([C@@H]([C@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients