1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
PubChem CID: 162889549
Connections displayed (default: 10).
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| Topological Polar Surface Area | 580.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 107.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 43.0 |
| Iupac Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -6.6 |
| Molecular Formula | C70H114O37 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYKNPXHRRABORG-WPUFRBFSSA-N |
| Fcsp3 | 0.9571428571428572 |
| Logs | -2.427 |
| Rotatable Bond Count | 22.0 |
| Logd | -1.405 |
| Compound Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1546.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1546.7 |
| Hydrogen Bond Acceptor Count | 37.0 |
| Molecular Weight | 1547.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 43.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.800199000000009 |
| Inchi | InChI=1S/C70H114O37/c1-8-29(76)31-17-25(2)70(107-31)16-15-68(6)28-9-10-37-66(4,27(28)11-14-69(68,70)7)13-12-38(67(37,5)24-75)101-60-50(89)48(87)42(81)36(100-60)23-94-64-57(40(79)30(77)22-93-64)105-65-58(106-59-49(88)46(85)39(78)26(3)95-59)56(45(84)35(21-74)99-65)104-63-53(92)55(44(83)34(20-73)98-63)103-62-52(91)54(43(82)33(19-72)97-62)102-61-51(90)47(86)41(80)32(18-71)96-61/h25-26,30-65,71-75,77-92H,8-24H2,1-7H3/t25-,26+,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+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1C[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[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)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 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients