Julibroside II
PubChem CID: 5352114
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| Compound Synonyms | Julibroside II, NSC722902, NSC-722902 |
|---|---|
| Topological Polar Surface Area | 742.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 150.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6bR,10S,12aR)-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[5-[(2E,6S)-2,6-dimethyl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C102H164O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSJRKVPYZNVROG-LNKJTTDOSA-N |
| Fcsp3 | 0.8921568627450981 |
| Logs | -1.248 |
| Rotatable Bond Count | 37.0 |
| Logd | 2.143 |
| Compound Name | Julibroside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2158.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2157.04 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2158.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 56.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.803493199999993 |
| Inchi | InChI=1S/C102H164O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)133-90)29-21-23-41(4)84(129)143-78-44(7)136-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)62(112)50(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)61(111)49(35-103)137-88)79(45(8)135-89)144-87-72(122)63(113)51(37-105)138-87)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-86-73(123)67(117)64(114)52(140-86)39-132-92-81(68(118)59(109)43(6)134-92)146-85-71(121)60(110)48(106)38-131-85/h18-19,22-23,42-82,85-93,103-127H,1-2,20-21,24-39H2,3-17H3/b40-22+,41-23+/t42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55-,56+,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,85?,86?,87?,88?,89?,90?,91?,92?,93?,97-,98-,99+,100-,101-,102-/m1/s1 |
| Smiles | CC1C(C(C(C(O1)O[C@@](C)(CC/C=C(\C)/C(=O)OC2C(OC(C(C2O)O)O[C@@](C)(CC/C=C(\C)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(C4CC3(C)C)CCC6[C@]5(CCC7[C@@]6(CC[C@@H](C7(C)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)C)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)C)C)O)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)C)C=C)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients