[(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-4-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 44584243
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| Compound Synonyms | CHEMBL507941 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-4-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C37H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXRVJIRDFOBPGO-YIFMMSFHSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.404 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.041 |
| Compound Name | [(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-4-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914976223529413 |
| Inchi | InChI=1S/C37H48O14/c1-18-26(46-19(2)39)15-25-30(51-34(44)24-13-11-10-12-14-24)32-36(9,27(47-20(3)40)16-28(48-21(4)41)37(32,45)17-38)33(50-23(6)43)31(49-22(5)42)29(18)35(25,7)8/h10-14,25-28,30-33,38,45H,15-17H2,1-9H3/t25-,26-,27-,28-,30+,31+,32-,33-,36+,37-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C4=CC=CC=C4)(CO)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients