(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 6325235
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C38H62O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAICENVVVBXBGE-BRLBGBCRSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.667 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.694 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-2-[(13S,14R,16S,18S)-14,18-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.414 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 742.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7270800000000035 |
| Inchi | InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+,26+,27?,28-,29+,30-,31+,32+,33-,34-,35?,36-,37-,38?/m0/s1 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC[C@]6([C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)OC1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients