[(1S,1'S,2R,3S,3'S,5S,5'R,6S,7S,8R,11R,15S)-1'-formyl-3,3'-dihydroxy-5'-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,1',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,2'-cyclopentane]-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 162978236
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,1'S,2R,3S,3'S,5S,5'R,6S,7S,8R,11R,15S)-1'-formyl-3,3'-dihydroxy-5'-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,1',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,2'-cyclopentane]-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNCLYQNEJBMPJC-QZOMQFMOSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.042 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.996 |
| Compound Name | [(1S,1'S,2R,3S,3'S,5S,5'R,6S,7S,8R,11R,15S)-1'-formyl-3,3'-dihydroxy-5'-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,1',6,11-tetramethyl-14-oxospiro[4,9-dioxatetracyclo[6.6.1.02,6.011,15]pentadec-12-ene-5,2'-cyclopentane]-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.707830800000001 |
| Inchi | InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)(C=CC(=O)[C@@]3([C@H]4[C@@]1([C@]5([C@H](C[C@H]([C@]5(C)C=O)C6=C[C@H](OC6=O)O)O)O[C@@H]4O)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients