(3S,4S,4'R,5R,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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'-one
PubChem CID: 163038465
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| Topological Polar Surface Area | 501.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 93.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (3S,4S,4'R,5R,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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'-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.7 |
| Molecular Formula | C61H98O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWXGYPKMKLAAHY-HOVZCLIHSA-N |
| Fcsp3 | 0.9508196721311476 |
| Logs | -2.556 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.641 |
| Compound Name | (3S,4S,4'R,5R,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1342.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1342.6 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1343.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4625226000000104 |
| Inchi | InChI=1S/C61H98O32/c1-22-15-33(67)93-61(22)14-13-59(5)25-7-8-31-57(3,24(25)9-12-60(59,61)6)11-10-32(58(31,4)21-65)88-52-45(79)42(76)38(72)30(87-52)20-82-54-48(35(69)26(66)19-81-54)91-56-50(92-51-44(78)40(74)34(68)23(2)83-51)47(39(73)29(18-64)86-56)89-55-49(43(77)37(71)28(17-63)85-55)90-53-46(80)41(75)36(70)27(16-62)84-53/h22-23,26-32,34-56,62-66,68-80H,7-21H2,1-6H3/t22-,23+,26+,27-,28-,29-,30-,31-,32+,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-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)O[C@]12CC[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[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients