[(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
PubChem CID: 10700252
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| Topological Polar Surface Area | 231.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C38H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDABPASAEFZCGV-GORMDFTJSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -1.892 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.111 |
| Compound Name | [(3S,6R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 750.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.079050584905665 |
| Inchi | InChI=1S/C38H54O15/c1-17-33(53-35-31(45)29(43)28(42)26(15-39)52-35)30(44)32(46)34(49-17)51-20-7-10-36(3)22-8-11-37(4)21(19-5-6-27(41)48-16-19)9-12-38(37,47)23(22)14-25(24(36)13-20)50-18(2)40/h5-6,13,16-17,20-23,25-26,28-35,39,42-47H,7-12,14-15H2,1-4H3/t17-,20-,21+,22-,23+,25+,26+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4C[C@H](C3=C2)OC(=O)C)O)C6=COC(=O)C=C6)C)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Maritima (Plant) Rel Props:Source_db:cmaup_ingredients