(14R,15R,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-19-[(2S,3R,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
PubChem CID: 163002546
Connections displayed (default: 10).
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| Topological Polar Surface Area | 458.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (14R,15R,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-19-[(2S,3R,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C39H32O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBSYTMSTJWZOLZ-VNJXWVEESA-N |
| Fcsp3 | 0.282051282051282 |
| Logs | -2.191 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.789 |
| Compound Name | (14R,15R,19S)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9-hexahydroxy-19-[(2S,3R,4S,5S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.118 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.118 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 916.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.716516569230773 |
| Inchi | InChI=1S/C39H32O26/c40-5-39(60)34(55)29(54)31(65-39)19-17-18-16(26(51)28(53)27(17)52)15-8(3-11(43)22(47)25(15)50)37(58)64-33(32(19)63-38(18)59)30-12(44)4-61-35(56)6-1-9(41)20(45)23(48)13(6)14-7(36(57)62-30)2-10(42)21(46)24(14)49/h1-3,12,19,29-34,40-55,60H,4-5H2/t12-,19+,29+,30-,31+,32-,33+,34+,39+/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)[C@H]8[C@@H]([C@@H]([C@@](O8)(CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Polygonifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hakea Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Meliosma Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients