(1S,2S,6S,7R,14S,15S)-17-methoxy-7,15,19,20-tetramethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one
PubChem CID: 10076348
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,6S,7R,14S,15S)-17-methoxy-7,15,19,20-tetramethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXASTUFERDOEDO-SVICYYIXSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.81 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.785 |
| Compound Name | (1S,2S,6S,7R,14S,15S)-17-methoxy-7,15,19,20-tetramethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7770246000000007 |
| Inchi | InChI=1S/C28H42O11/c1-11-6-15(34-5)25(33)28(4)13(11)7-17-27(3)14(12(2)22-23(24(27)28)36-10-35-22)8-18(38-17)39-26-21(32)20(31)19(30)16(9-29)37-26/h6,11-14,16-24,26,29-32H,7-10H2,1-5H3/t11-,12-,13+,14?,16-,17?,18?,19-,20+,21-,22+,23-,24+,26+,27?,28?/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)C2([C@H]1CC3C4([C@@H]2[C@H]5[C@H]([C@@H](C4CC(O3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)OCO5)C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients