(3S,3'R,4S,5R,5'S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,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)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-one
PubChem CID: 71473328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 518.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| Iupac Name | (3S,3'R,4S,5R,5'S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,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)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-one |
| Prediction Hob | 0.0 |
| Xlogp | -6.0 |
| Molecular Formula | C64H102O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVTKYAFKMFTRRI-MWXYMTCISA-N |
| Fcsp3 | 0.9375 |
| Logs | -2.59 |
| Rotatable Bond Count | 19.0 |
| Logd | -1.162 |
| Compound Name | (3S,3'R,4S,5R,5'S,10S,13S,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,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)-3',4,10,13,14-pentamethyl-5'-propanoylspiro[2,3,5,6,11,12,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1398.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1398.63 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5017194000000083 |
| Inchi | InChI=1S/C64H102O33/c1-8-26(69)29-15-23(2)64(97-29)14-13-62(6)36-25(9-12-63(62,64)7)60(4)11-10-35(61(5,22-68)34(60)16-27(36)70)92-55-47(82)45(80)40(75)33(91-55)21-86-58-52(38(73)28(71)20-85-58)95-59-53(96-54-46(81)43(78)37(72)24(3)87-54)51(42(77)32(19-67)90-59)94-57-49(84)50(41(76)31(18-66)89-57)93-56-48(83)44(79)39(74)30(17-65)88-56/h23-24,28-35,37-59,65-68,71-84H,8-22H2,1-7H3/t23-,24+,28+,29+,30-,31-,32-,33-,34-,35+,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+/m1/s1 |
| Smiles | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3C(=O)C[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)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 Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients