3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one
PubChem CID: 11800304
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAKNXXANXAHILQ-AVAHVILPSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.73 |
| Compound Name | 3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 528.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9875804000000024 |
| Inchi | InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27?,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4=C3CC[C@]5(C4=CC=C5C6=CC(=O)OC6O)C)C)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients