[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-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: 10700969
Connections displayed (default: 10).
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| Topological Polar Surface Area | 274.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-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 | -0.4 |
| Molecular Formula | C47H59NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CWZWURFOXDKAEB-OVSVXCLTSA-N |
| Fcsp3 | 0.5957446808510638 |
| Logs | -3.94 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.091 |
| Compound Name | [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butanoylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,12-dihydroxy-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 | 909.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 909.378 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 910.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.415985184615388 |
| Inchi | InChI=1S/C47H59NO17/c1-7-14-31(51)48-33(25-15-10-8-11-16-25)36(54)42(58)62-28-20-47(59)40(64-41(57)26-17-12-9-13-18-26)38-45(6,39(56)35(53)32(23(28)2)44(47,4)5)29(19-30-46(38,22-61-30)65-24(3)49)63-43-37(55)34(52)27(50)21-60-43/h8-13,15-18,27-30,33-38,40,43,50,52-55,59H,7,14,19-22H2,1-6H3,(H,48,51)/t27-,28+,29+,30-,33+,34+,35-,36-,37-,38+,40+,43+,45-,46+,47-/m1/s1 |
| Smiles | CCCC(=O)N[C@@H](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@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)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