Cipadesin P
PubChem CID: 46918647
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| Compound Synonyms | Cipadesin P, methyl 2-((1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-10,15-dioxo-2,14-dioxatetracyclo(7.7.1.01,12.03,8)heptadecan-7-yl)acetate, methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-10,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate, CHEMBL1215113 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-10,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C31H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVQCIENRINYMCG-BKPMUCPTSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -4.665 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.897 |
| Compound Name | Cipadesin P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.877771111627909 |
| Inchi | InChI=1S/C31H38O12/c1-15-30-13-22(36)42-24(18-9-10-39-14-18)28(30,6)12-20(34)31(15,37)29(7)19(11-21(35)38-8)27(4,5)25(41-17(3)33)23(26(29)43-30)40-16(2)32/h9-10,14,19,23-26,37H,1,11-13H2,2-8H3/t19-,23-,24-,25+,26-,28-,29+,30-,31-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@@H]1OC(=O)C)(C)C)CC(=O)OC)([C@@]3(C(=C)[C@@]4(O2)CC(=O)O[C@H]([C@@]4(CC3=O)C)C5=COC=C5)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients