[(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbutanoate
PubChem CID: 21576241
Connections displayed (default: 10).
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| Topological Polar Surface Area | 430.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 31.0 |
| Iupac Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C60H98O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKBFJZIYDKQJNO-BIYNCIISSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.821 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.522 |
| Compound Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4-acetyloxy-5,6-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1250.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1250.63 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1251.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0012854000000075 |
| Inchi | InChI=1S/C60H98O27/c1-11-24(2)50(77)87-48-49(80-25(3)64)60(23-63)27(18-55(48,4)5)26-12-13-33-57(8)16-15-34(56(6,7)32(57)14-17-58(33,9)59(26,10)46(75)47(60)76)84-54-45(86-53-42(73)39(70)37(68)30(20-62)82-53)43(74)44(85-52-41(72)38(69)36(67)29(19-61)81-52)31(83-54)22-79-51-40(71)35(66)28(65)21-78-51/h12,24,27-49,51-54,61-63,65-76H,11,13-23H2,1-10H3/t24?,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48-,49-,51-,52-,53-,54-,57-,58+,59-,60-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Sibthorpioides (Plant) Rel Props:Source_db:cmaup_ingredients