[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R)-2-hydroxy-3-(4-methylhexanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID: 5321733
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | LNTOLDCVMUNKRU-XCBLAXHTSA-N |
| Fcsp3 | 0.574468085106383 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 62.0 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R)-2-hydroxy-3-(4-methylhexanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 861.394 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 861.394 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R)-2-hydroxy-3-(4-methylhexanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.760314206451615 |
| Inchi | InChI=1S/C47H59NO14/c1-9-25(2)20-21-34(52)48-36(29-16-12-10-13-17-29)37(53)43(56)60-31-23-47(57)41(61-42(55)30-18-14-11-15-19-30)39-45(8,32(51)22-33-46(39,24-58-33)62-28(5)50)40(54)38(59-27(4)49)35(26(31)3)44(47,6)7/h10-19,25,31-33,36-39,41,51,53,57H,9,20-24H2,1-8H3,(H,48,52)/t25?,31-,32-,33+,36?,37+,38+,39-,41-,45+,46-,47+/m0/s1 |
| Smiles | CCC(C)CCC(=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)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C47H59NO14 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients