1-[(3S,3'R,4S,5R,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-4-(hydroxymethyl)-3',4,10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-3H-furan]-5'-yl]propan-1-one
PubChem CID: 21632996
Connections displayed (default: 10).
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| Topological Polar Surface Area | 422.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 32.0 |
| Iupac Name | 1-[(3S,3'R,4S,5R,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-4-(hydroxymethyl)-3',4,10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-3H-furan]-5'-yl]propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C58H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDLBPZFGIFQIJR-PNIDUFCUSA-N |
| Fcsp3 | 0.913793103448276 |
| Logs | -2.961 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.034 |
| Compound Name | 1-[(3S,3'R,4S,5R,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-4-(hydroxymethyl)-3',4,10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-3H-furan]-5'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1221.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.327751400000007 |
| Inchi | InChI=1S/C58H92O27/c1-8-27(62)29-17-23(2)58(85-29)16-15-56(6)26-9-10-33-54(4,25(26)11-14-57(56,58)7)13-12-34(55(33,5)22-61)81-50-44(73)42(71)38(67)32(80-50)21-76-52-47(36(65)28(63)20-75-52)83-53-48(84-49-43(72)40(69)35(64)24(3)77-49)46(39(68)31(19-60)79-53)82-51-45(74)41(70)37(66)30(18-59)78-51/h17,23-24,28,30-53,59-61,63-74H,8-16,18-22H2,1-7H3/t23-,24+,28+,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+/m1/s1 |
| Smiles | CCC(=O)C1=C[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)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