[(1R,4R,6S,8R,10R,11R,12S,14R,15S,16R,17R,18S)-17-acetyloxy-15-formyl-4-(furan-3-yl)-14,18-dihydroxy-8-methoxy-1,3,11,15-tetramethyl-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-2-en-12-yl] (E)-2-methylbut-2-enoate
PubChem CID: 56950765
Connections displayed (default: 10).
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| Topological Polar Surface Area | 142.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,4R,6S,8R,10R,11R,12S,14R,15S,16R,17R,18S)-17-acetyloxy-15-formyl-4-(furan-3-yl)-14,18-dihydroxy-8-methoxy-1,3,11,15-tetramethyl-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-2-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C34H46O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFGQIMKCOVNXOE-UZMFJTJZSA-N |
| Fcsp3 | 0.6764705882352942 |
| Logs | -4.18 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.083 |
| Compound Name | [(1R,4R,6S,8R,10R,11R,12S,14R,15S,16R,17R,18S)-17-acetyloxy-15-formyl-4-(furan-3-yl)-14,18-dihydroxy-8-methoxy-1,3,11,15-tetramethyl-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-2-en-12-yl] (E)-2-methylbut-2-enoate |
| 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 | 1.0 |
| Esol | -5.236029309090911 |
| Inchi | InChI=1S/C34H46O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30(38)34(7)23(33(25,29)6)13-26(40-8)43-22-12-21(18(3)27(22)34)20-10-11-41-15-20/h9-11,15-16,21-26,28-30,37-38H,12-14H2,1-8H3/b17-9+/t21-,22+,23-,24-,25+,26-,28-,29+,30-,32-,33+,34-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]3C[C@@H](O[C@H]4C[C@H](C(=C4[C@@]3([C@@H]([C@@H]2OC(=O)C)O)C)C)C5=COC=C5)OC)C)(C)C=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients