(1R,3'S,4R,4'R,5'S,6S,7S,8R,12S,13R,14R,16R)-3',4',16-trihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one
PubChem CID: 101756008
Connections displayed (default: 10).
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| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1R,3'S,4R,4'R,5'S,6S,7S,8R,12S,13R,14R,16R)-3',4',16-trihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Molecular Formula | C42H62O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJGBGCVEFRKNOE-TVZWVASNSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -2.497 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.123 |
| Compound Name | (1R,3'S,4R,4'R,5'S,6S,7S,8R,12S,13R,14R,16R)-3',4',16-trihydroxy-14-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2(9),18-diene-6,2'-oxane]-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.389 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.389 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 870.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.664021800000005 |
| Inchi | InChI=1S/C42H62O19/c1-14-11-56-42(37(53)27(14)46)15(2)25-20-7-8-21-19(26(20)30(49)35(25)61-42)6-5-17-9-18(43)10-24(41(17,21)4)58-40-36(60-39-33(52)31(50)28(47)16(3)57-39)34(23(45)13-55-40)59-38-32(51)29(48)22(44)12-54-38/h5,14-16,18-19,21-25,27-29,31-40,43-48,50-53H,6-13H2,1-4H3/t14-,15-,16-,18+,19+,21-,22+,23-,24+,25+,27+,28-,29-,31+,32+,33+,34-,35+,36+,37-,38-,39-,40-,41-,42-/m0/s1 |
| Smiles | C[C@H]1CO[C@]2([C@H]([C@H]3[C@@H](O2)C(=O)C4=C3CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)[C@H]([C@@H]1O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Camschatcense (Plant) Rel Props:Source_db:cmaup_ingredients