[(1S,2S,6R,7R,8S,10R,11R,12S,16R,17S,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] propanoate
PubChem CID: 101482668
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,6R,7R,8S,10R,11R,12S,16R,17S,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C30H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDWDWIGWELJGOH-ITWSDQFZSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.514 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.88 |
| Compound Name | [(1S,2S,6R,7R,8S,10R,11R,12S,16R,17S,18S)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-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] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9699704000000033 |
| Inchi | InChI=1S/C30H34O10/c1-6-19(32)36-22-16(5)29-18-12-15(4)21(33)27(18,35)25(34)26(13-31)23(37-26)20(29)24-28(22,14(2)3)39-30(38-24,40-29)17-10-8-7-9-11-17/h7-12,16,18,20,22-25,31,34-35H,2,6,13H2,1,3-5H3/t16-,18-,20+,22-,23+,24-,25-,26+,27-,28+,29+,30?/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@@H]([C@@]23[C@H]4C=C(C(=O)[C@@]4([C@H]([C@]5([C@@H]([C@@H]2[C@H]6[C@@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients