[(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate
PubChem CID: 21632994
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| Topological Polar Surface Area | 448.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Iupac Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C60H96O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONRIBELPYQJOKG-BPOFRBKBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.142 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.336 |
| Compound Name | [(2'S,3S,3'R,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-2'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-3'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1280.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1280.6 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1281.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.171173800000005 |
| Inchi | InChI=1S/C60H96O29/c1-9-28(65)47-46(81-25(4)64)23(2)60(89-47)17-16-58(7)27-10-11-33-56(5,26(27)12-15-59(58,60)8)14-13-34(57(33,6)22-63)85-52-44(76)42(74)38(70)32(84-52)21-79-54-49(36(68)29(66)20-78-54)87-55-50(88-51-43(75)40(72)35(67)24(3)80-51)48(39(71)31(19-62)83-55)86-53-45(77)41(73)37(69)30(18-61)82-53/h23-24,29-55,61-63,66-77H,9-22H2,1-8H3/t23-,24+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58+,59+,60+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1[C@@H]([C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients