(2S,9R,13S,15S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one
PubChem CID: 5320576
Connections displayed (default: 10).
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| Topological Polar Surface Area | 164.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,9R,13S,15S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHIOXCRKDHYVLE-FPKCDKLGSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -2.648 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.352 |
| Compound Name | (2S,9R,13S,15S,17S)-16-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-11-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4652238000000004 |
| Inchi | InChI=1S/C28H44O11/c1-11-7-15(35-5)25(34)28(4)13(11)8-17-27(3)14(12(2)23(36-6)22(33)24(27)28)9-18(38-17)39-26-21(32)20(31)19(30)16(10-29)37-26/h7,11-14,16-24,26,29-33H,8-10H2,1-6H3/t11?,12?,13?,14-,16+,17+,18?,19?,20-,21?,22?,23-,24?,26-,27+,28-/m0/s1 |
| Smiles | CC1C=C(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C([C@H](C([C@@H]4CC(O3)O[C@H]5C([C@H](C([C@H](O5)CO)O)O)O)C)OC)O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients