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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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: 54752155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 639.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 116.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 47.0 |
| 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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 | -8.7 |
| Molecular Formula | C75H122O41 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNFOZNHPSXOGHL-VLAWLAFXSA-N |
| Fcsp3 | 0.96 |
| Logs | -2.319 |
| Rotatable Bond Count | 24.0 |
| Logd | -1.795 |
| 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-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 | 1678.75 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1678.75 |
| Hydrogen Bond Acceptor Count | 41.0 |
| Molecular Weight | 1679.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 47.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.17691200000001 |
| Inchi | InChI=1S/C75H122O41/c1-8-30(80)33-17-26(2)75(116-33)16-15-73(6)29-9-10-39-71(4,28(29)11-14-74(73,75)7)13-12-40(72(39,5)25-79)110-65-54(96)50(92)45(87)38(108-65)24-103-69-61(43(85)32(82)22-101-69)114-70-62(115-64-53(95)49(91)41(83)27(3)104-64)60(48(90)36(20-78)107-70)113-68-57(99)59(47(89)35(19-77)106-68)112-67-56(98)58(46(88)34(18-76)105-67)111-66-55(97)51(93)44(86)37(109-66)23-102-63-52(94)42(84)31(81)21-100-63/h26-27,31-70,76-79,81-99H,8-25H2,1-7H3/t26-,27+,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+,71-,72-,73+,74+,75+/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[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)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 | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients