(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6,14-dihydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101794563
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6,14-dihydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C36H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUVHPPXQVAWDIX-CUKSPUDBSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-6,14-dihydroxy-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.274868400000004 |
| Inchi | InChI=1S/C36H62O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)22-14-20(45-30-28(43)27(42)26(41)21(16-37)46-30)29-31(2,3)23(39)10-11-36(29)17-35(22,36)13-12-33(25,34)6/h18-30,37-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,24+,25+,26-,27+,28-,29+,30-,33-,34+,35+,36-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]([C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rodgersia Aesculifolia (Plant) Rel Props:Source_db:cmaup_ingredients