(3S,5S,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 162873089
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C33H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIAVEYHZQDKVMM-FYYZWLTMSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -3.186 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.264 |
| Compound Name | (3S,5S,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.560366200000004 |
| Inchi | InChI=1S/C33H56O10/c1-15(2)27(38)24(37)10-16(3)26-23(36)13-20-18-12-22(35)21-11-17(6-8-32(21,4)19(18)7-9-33(20,26)5)42-31-30(41)29(40)28(39)25(14-34)43-31/h15-21,23-31,34,36-41H,6-14H2,1-5H3/t16-,17+,18-,19+,20+,21-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients