[(1R,2R,3R,5S,7S,8S,9R,10S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 9875150
Connections displayed (default: 10).
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| Topological Polar Surface Area | 178.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C39H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQWATTVJPRZZEE-OWXWEHRXSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.309 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 724.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.782044615384617 |
| Inchi | InChI=1S/C39H48O13/c1-20-29(52-32(45)17-16-27-14-12-11-13-15-27)19-31(48-23(4)41)38(10)33(20)34(49-24(5)42)28-18-30(47-22(3)40)21(2)39(46,37(28,8)9)36(51-26(7)44)35(38)50-25(6)43/h11-17,28-29,31,33-36,46H,1,18-19H2,2-10H3/b17-16+/t28-,29-,31-,33-,34+,35-,36-,38+,39?/m0/s1 |
| Smiles | CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H](C1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients