(2R,3R,4S,5S,6R)-2-[(2R,5S,6S)-5-hydroxy-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 66553894
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2R,5S,6S)-5-hydroxy-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C39H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INQCZHMRCXMIPI-AIJJGLOBSA-N |
| Fcsp3 | 0.9487179487179488 |
| Logs | -2.717 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.221 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2R,5S,6S)-5-hydroxy-6-[(3S,8S,9S,10R,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 758.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 758.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.547246600000004 |
| Inchi | InChI=1S/C39H66O14/c1-18(17-50-36-34(48)32(46)30(44)27(15-40)52-36)5-8-25(42)19(2)29-26(43)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)51-37-35(49)33(47)31(45)28(16-41)53-37/h6,18-19,21-37,40-49H,5,7-17H2,1-4H3/t18-,19-,21+,22-,23+,24+,25+,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1 |
| Smiles | C[C@H](CC[C@@H]([C@@H](C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients