methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate
PubChem CID: 10579219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C31H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJFLHRMMRIDIKR-MVSUHLPPSA-N |
| Fcsp3 | 0.6774193548387096 |
| Logs | -4.88 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.136 |
| Compound Name | methyl (E)-3-[(1S,2R,4S,7S,8S,11R,12S,16S,17R,18S)-17,18-diacetyloxy-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]prop-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 | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.857926038095239 |
| Inchi | InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9+/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@](COC2(C)C)([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3([C@@H]1OC(=O)C)C)O5)C6=COC=C6)C)/C=C/C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients