(1S,8R,9S,12S,15R,16R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID: 101574748
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,8R,9S,12S,15R,16R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C29H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYVIWWSJCWGQCA-ZMSPUXAESA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.559 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.018 |
| Compound Name | (1S,8R,9S,12S,15R,16R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-15-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1057308139534907 |
| Inchi | InChI=1S/C29H40O14/c1-10(2)21-16-11(7-15(32)41-21)29(4)14(31)5-6-28(3)24(29)23(43-27(28)37)22(16)42-26-20(36)18(34)13(9-39-26)40-25-19(35)17(33)12(30)8-38-25/h7,10,12-14,17-20,22-26,30-31,33-36H,5-6,8-9H2,1-4H3/t12-,13+,14+,17-,18-,19+,20+,22+,23+,24-,25-,26-,28-,29-/m0/s1 |
| Smiles | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@](CC[C@H]([C@@]4(C2=CC(=O)O1)C)O)(C(=O)O3)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Source_db:cmaup_ingredients