[(1R,2S,3Z,6S,7S,8S,10S,14R,15R,16S,17R,18S,19S,20R)-8-acetyloxy-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-19,20-dihydroxy-3-(1-hydroxypropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate
PubChem CID: 102034557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3Z,6S,7S,8S,10S,14R,15R,16S,17R,18S,19S,20R)-8-acetyloxy-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-19,20-dihydroxy-3-(1-hydroxypropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C40H50O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPNYNOULARVJMZ-JXNAKMLJSA-N |
| Fcsp3 | 0.725 |
| Logs | -4.618 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.054 |
| Compound Name | [(1R,2S,3Z,6S,7S,8S,10S,14R,15R,16S,17R,18S,19S,20R)-8-acetyloxy-16-[(1R)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-19,20-dihydroxy-3-(1-hydroxypropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.305 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 802.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.602414880701758 |
| Inchi | InChI=1S/C40H50O17/c1-11-21(43)23-25-34(7,27(53-29(23)45)20-12-13-50-15-20)22(51-18(4)41)14-37-35(8)26(24(30(46)49-10)52-19(5)42)33(6)16-38(35)39(48,32(33)54-28(44)17(2)3)31(47)40(25,37)57-36(9,55-37)56-38/h12-13,15,17,22,24-27,31-32,43,47-48H,11,14,16H2,1-10H3/b23-21-/t22-,24+,25+,26-,27-,31+,32-,33+,34+,35-,36?,37-,38+,39-,40+/m0/s1 |
| Smiles | CC/C(=C/1\[C@@H]2[C@@]([C@H](C[C@@]34[C@]25[C@@H]([C@@]6([C@H]([C@@]7(C[C@]6([C@]3([C@H]7[C@H](C(=O)OC)OC(=O)C)C)OC(O4)(O5)C)C)OC(=O)C(C)C)O)O)OC(=O)C)([C@@H](OC1=O)C8=COC=C8)C)/O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients