7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.
PubChem CID: 6110917
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| Compound Synonyms | 7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3., Lobatoside-H, Tubeimoside I (Standard), HY-N0890R, HY-N0890, BBL033878, STL372988, AKOS025248009, CS-3733, VS-12324, 7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione, 7,8,18,28,29,35,55,56,58-NONAHYDROXY-30,54-BIS(HYDROXYMETHYL)-13,18,37,41,48,48,53,54-OCTAMETHYL-57-[(3,4,5-TRIHYDROXYOXAN-2-YL)OXY]-3,5,10,12,15,21,24,26,31,33-DECAOXADECACYCLO[39.9.3.2(1)(1),(1)?.2(2)(2),(2)?.1(3)?,(3)?.0(1),??.0?,?.0(2)?,(3)(2).0(3)?,?(2).0??,?(3)]OCTAPENTACONT-44-ENE-2,16,20-TRIONE |
|---|---|
| Topological Polar Surface Area | 445.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 92.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-(3,4,5-trihydroxyoxan-2-yl)oxy-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.211,14.222,25.134,38.01,46.04,9.027,32.037,42.045,53]octapentacont-44-ene-2,16,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C63H98O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCPFEAJYKIXPQF-UHFFFAOYSA-N |
| Fcsp3 | 0.9206349206349206 |
| Logs | -1.368 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.282 |
| Compound Name | 7,8,18,28,29,35,55,56,58-nonahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3. |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1318.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1318.62 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.603677600000005 |
| Inchi | InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3 |
| Smiles | CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)CO)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)OC(=O)CC(CC(=O)O2)(C)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bolbostemma Paniculatum (Plant) Rel Props:Source_db:cmaup_ingredients