(3S,10R,13R,17R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5S,6R)-5-methyl-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 11411926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (3S,10R,13R,17R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5S,6R)-5-methyl-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C45H72O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFFJUHSISSNBNT-WCFITKPISA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.287 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.201 |
| Compound Name | (3S,10R,13R,17R)-3-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[(1S)-1-[(5S,6R)-5-methyl-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 884.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 885.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.464134800000005 |
| Inchi | InChI=1S/C45H72O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h16,18-22,24-27,29-43,46,48-55H,7-15,17H2,1-6H3/t18-,19-,20+,21+,22-,24+,25?,26?,27?,29?,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41?,42+,43?,44+,45+/m0/s1 |
| Smiles | C[C@H]1CCC(O[C@@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)[C@@H](C)[C@H]3CCC4[C@@]3(CCC5C4=CC(=O)C6[C@@]5(CC[C@@H](C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)OC8[C@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polypodium Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients