(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,5R)-3,5-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162877409
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,5R)-3,5-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C33H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDZQHODKOOPRSS-CQOCCAPLSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -3.571 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.449 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-17-[(2S,3S,5R)-3,5-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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 | -4.220166200000003 |
| Inchi | InChI=1S/C33H56O10/c1-15(2)21(35)12-22(36)16(3)26-23(37)11-20-19-7-6-17-10-18(42-31-30(41)29(40)28(39)25(14-34)43-31)8-9-32(17,4)27(19)24(38)13-33(20,26)5/h6,15-16,18-31,34-41H,7-14H2,1-5H3/t16-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([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)O)C)O)[C@H](C[C@H](C(C)C)O)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