[(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-6-[[(1R,3S,4S,6S,7S,8R,13R,14S,18S,19S)-6-acetyloxy-14,19-dihydroxy-3-(methoxymethyl)-12,12-dimethyl-2-oxo-15,17-dioxahexacyclo[12.4.1.01,7.04,18.08,13.08,16]nonadecan-3-yl]methyl]-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate
PubChem CID: 162647495
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| Compound Synonyms | CHEMBL4746749 |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-6-[[(1R,3S,4S,6S,7S,8R,13R,14S,18S,19S)-6-acetyloxy-14,19-dihydroxy-3-(methoxymethyl)-12,12-dimethyl-2-oxo-15,17-dioxahexacyclo[12.4.1.01,7.04,18.08,13.08,16]nonadecan-3-yl]methyl]-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C45H60O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZLQOMLCPYFFSV-NOKNGJHRSA-N |
| Fcsp3 | 0.9111111111111112 |
| Logs | -4.96 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.114 |
| Compound Name | [(1S,2S,3S,5S,6R,8R,9S,13R,14S,15R)-6-[[(1R,3S,4S,6S,7S,8R,13R,14S,18S,19S)-6-acetyloxy-14,19-dihydroxy-3-(methoxymethyl)-12,12-dimethyl-2-oxo-15,17-dioxahexacyclo[12.4.1.01,7.04,18.08,13.08,16]nonadecan-3-yl]methyl]-13,14-dihydroxy-16,16-dimethyl-7-oxo-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.393 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 840.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.521352 |
| Inchi | InChI=1S/C45H60O15/c1-18(46)55-23-14-20-21(28(48)43-26(23)40-12-8-10-37(3,4)27(40)29(49)45(43,53)60-35(40)57-30(20)43)16-39(17-54-7)22-15-24(56-19(2)47)25-41-13-9-11-38(5,6)32(41)44(52)34(51)42(25,33(39)50)31(22)58-36(41)59-44/h20-27,29-32,34-36,49,51-53H,8-17H2,1-7H3/t20-,21+,22+,23-,24-,25-,26-,27+,29-,30-,31-,32+,34-,35?,36?,39+,40+,41+,42+,43-,44-,45-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@H](C(=O)[C@]34[C@@H]1[C@]56CCCC([C@H]5[C@@H]([C@@]3(OC6O[C@H]42)O)O)(C)C)C[C@]7([C@@H]8C[C@@H]([C@H]9[C@]12CCCC([C@H]1[C@]1([C@H]([C@]9([C@H]8OC2O1)C7=O)O)O)(C)C)OC(=O)C)COC |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients