Taxumairol A
PubChem CID: 5321725
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| Compound Synonyms | Taxumairol A, 172670-12-1, [(1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-2,4-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl benzoate, 5,7,9,10,13-pentaacetoxy-20-(benzoyloxy)-2,4-dihydroxytax-11-ene, ((1R,2R,3R,4S,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-2,4-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo(9.3.1.03,8)pentadec-11-enyl)methyl benzoate, ((1S,2S,3R,4S,5R,7R,8R,9S,10S,13S)-5,7,9,10,13-Pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo(9.3.1.0,)pentadec-11-en-4-yl)methyl benzoic acid, [(1S,2S,3R,4S,5R,7R,8R,9S,10S,13S)-5,7,9,10,13-Pentakis(acetyloxy)-2,4-dihydroxy-8,12,15,15-tetramethyltricyclo[9.3.1.0,]pentadec-11-en-4-yl]methyl benzoic acid, SCHEMBL43985, CHEMBL448747, DTXSID401347063 |
|---|---|
| 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-2,4-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C37H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEHCTLITMBBFGI-YIFMMSFHSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.398 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.126 |
| Compound Name | Taxumairol A |
| 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 | -4.914976223529412 |
| Inchi | InChI=1S/C37H48O14/c1-18-26(47-19(2)38)15-25-30(43)32-36(9,33(51-23(6)42)31(50-22(5)41)29(18)35(25,7)8)27(48-20(3)39)16-28(49-21(4)40)37(32,45)17-46-34(44)24-13-11-10-12-14-24/h10-14,25-28,30-33,43,45H,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)O)(COC(=O)C4=CC=CC=C4)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