(2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 23304705
Connections displayed (default: 10).
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| Topological Polar Surface Area | 486.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C63H98O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVEKHGCFPSJNDW-AFMDEGOQSA-N |
| Fcsp3 | 0.9206349206349206 |
| Logs | -2.765 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.328 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aS,14bR)-8a-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1350.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1350.61 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.461965200000007 |
| Inchi | InChI=1S/C63H98O31/c1-24-45(89-52-44(79)46(29(68)22-84-52)90-51-41(76)34(69)27(66)20-83-51)40(75)43(78)53(86-24)92-48-35(70)28(67)21-85-55(48)94-57(82)63-16-14-58(2,3)18-26(63)25-8-9-32-59(4)12-11-33(60(5,23-65)31(59)10-13-62(32,7)61(25,6)15-17-63)88-56-49(39(74)38(73)47(91-56)50(80)81)93-54-42(77)37(72)36(71)30(19-64)87-54/h8,23-24,26-49,51-56,64,66-79H,9-22H2,1-7H3,(H,80,81)/t24-,26?,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+,55+,56-,59+,60+,61-,62-,63+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(CC[C@@H]([C@@]7(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients