[(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate
PubChem CID: 101191029
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| Topological Polar Surface Area | 428.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C60H96O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVWAXUNYPUAEMM-DNWOIVNPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.939 |
| Rotatable Bond Count | 18.0 |
| Logd | -0.077 |
| Compound Name | [(3S,3'R,4S,5R,5'S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3',4,10,13,14-pentamethyl-5'-propanoylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-4-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1264.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1264.61 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1265.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6830800000000075 |
| Inchi | InChI=1S/C60H96O28/c1-9-29(64)31-18-24(2)60(88-31)17-16-58(7)28-10-11-35-56(5,27(28)12-15-59(58,60)8)14-13-36(57(35,6)23-79-26(4)63)84-52-46(75)44(73)40(69)34(83-52)22-78-54-49(38(67)30(65)21-77-54)86-55-50(87-51-45(74)42(71)37(66)25(3)80-51)48(41(70)33(20-62)82-55)85-53-47(76)43(72)39(68)32(19-61)81-53/h24-25,30-55,61-62,65-76H,9-23H2,1-8H3/t24-,25+,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+/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)COC(=O)C)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)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 | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients