[(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate
PubChem CID: 156019008
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| Compound Synonyms | CHEMBL4643222 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C34H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRPVDWIVOFDKRX-MTIBWXPTSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.591 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.957 |
| Compound Name | [(1R,3R,4S,5R,7S,8R,9S,10R,12S,13S)-10-acetyloxy-13-(furan-3-yl)-5,9-dihydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2-oxatetracyclo[7.7.1.01,12.03,8]heptadecan-4-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.561754422222225 |
| Inchi | InChI=1S/C34H46O11/c1-17(2)29(39)44-26-27(38)30(5,6)23(13-25(37)41-9)32(8)28(26)45-33-14-21(36)12-22(20-10-11-42-16-20)31(33,7)15-24(43-19(4)35)34(32,40)18(33)3/h10-11,16-17,22-24,26-28,38,40H,3,12-15H2,1-2,4-9H3/t22-,23-,24+,26-,27-,28-,31-,32+,33-,34-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1[C@H]2[C@@]([C@H](C([C@H]1O)(C)C)CC(=O)OC)([C@]3([C@@H](C[C@]4([C@@H](CC(=O)C[C@@]4(C3=C)O2)C5=COC=C5)C)OC(=O)C)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