(2S,3R,4S,5S,6R)-2-[(2S,3R,5S)-5-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyloxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21577104
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,5S)-5-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyloxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C33H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHQWUUFYWUJBRL-IUIOLYDFSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.415 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.586 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,5S)-5-[(1R,2S,4S,6S,7S,8R,9S,12S,13S,16S,18S)-6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-3-methyloxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 610.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.504867000000003 |
| Inchi | InChI=1S/C33H54O10/c1-15-11-24(41-29(15)42-30-28(38)27(37)26(36)23(14-34)40-30)33(39)16(2)25-22(43-33)13-21-19-6-5-17-12-18(35)7-9-31(17,3)20(19)8-10-32(21,25)4/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29+,30+,31+,32+,33+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@]3([C@H]([C@H]4[C@@H](O3)C[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@@H]7[C@@]6(CC[C@@H](C7)O)C)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Americana (Plant) Rel Props:Source_db:cmaup_ingredients