[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] butanoate
PubChem CID: 44195670
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4646754 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C34H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDLZTEOSMQFTTO-IOKPFFQBSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -3.708 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.219 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] butanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.373038400000002 |
| Inchi | InChI=1S/C34H46O10/c1-7-9-10-11-12-13-14-16-31-42-28-24-27-30(18-35,41-27)29(38)32(39)22(17-20(5)25(32)37)34(24,44-31)21(6)26(40-23(36)15-8-2)33(28,43-31)19(3)4/h12-14,16-17,21-22,24,26-29,35,38-39H,3,7-11,15,18H2,1-2,4-6H3/b13-12+,16-14+/t21-,22-,24+,26-,27+,28-,29-,30+,31-,32-,33+,34+/m1/s1 |
| Smiles | CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)CCC)C)C=C(C6=O)C)O)O)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients