(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-17-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-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: 162985368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-17-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-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 | 2.6 |
| Molecular Formula | C33H54O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRKXPNOMGZHARG-OKOSXXHTSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -3.46 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.899 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-11,16-dihydroxy-17-[(2R,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-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 | 594.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 594.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6628732000000035 |
| Inchi | InChI=1S/C33H54O9/c1-16(2)22(35)9-6-17(3)26-23(36)13-21-20-8-7-18-12-19(41-31-30(40)29(39)28(38)25(15-34)42-31)10-11-32(18,4)27(20)24(37)14-33(21,26)5/h7,17,19-31,34-40H,1,6,8-15H2,2-5H3/t17-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(=C)C)O)[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 |
| 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