[(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate
PubChem CID: 10462754
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C42H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYHMHLLTYRDKBW-VUUOGKCUSA-N |
| Fcsp3 | 0.4523809523809524 |
| Logs | -4.635 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.753 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10S,10aS)-5,6,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 744.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.1932152444444455 |
| Inchi | InChI=1S/C42H48O12/c1-23-30(46)21-32(50-25(3)43)41(8)35(23)37(51-26(4)44)42(40(6,7)49)22-31(53-33(47)20-19-28-15-11-9-12-16-28)24(2)34(42)36(38(41)52-27(5)45)54-39(48)29-17-13-10-14-18-29/h9-20,30-32,35-38,46,49H,1,21-22H2,2-8H3/b20-19+/t30-,31-,32-,35-,36+,37-,38-,41+,42-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C4=CC=CC=C4)C(C)(C)O)OC(=O)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients