1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-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'-yl]propan-1-one
PubChem CID: 163024822
Connections displayed (default: 10).
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| Topological Polar Surface Area | 481.0 |
|---|---|
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-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'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C63H102O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZALHJSWVGYOHE-BNANGWMRSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.709 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.727 |
| Compound Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-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'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1354.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1354.64 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1355.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9185636000000073 |
| Inchi | InChI=1S/C63H102O31/c1-8-28(67)31-17-24(2)63(94-31)16-15-61(6)27-9-10-35-59(4,26(27)11-14-62(61,63)7)13-12-36(60(35,5)23-66)89-54-47(80)45(78)41(74)34(88-54)22-84-56-50(38(71)29(68)20-82-56)92-58-52(93-53-46(79)43(76)37(70)25(3)85-53)49(42(75)33(19-65)87-58)90-57-51(39(72)30(69)21-83-57)91-55-48(81)44(77)40(73)32(18-64)86-55/h24-25,29-58,64-66,68-81H,8-23H2,1-7H3/t24-,25+,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-,61+,62+,63+/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](CO9)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)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