[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 11968368
Connections displayed (default: 10).
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| Topological Polar Surface Area | 807.0 |
|---|---|
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 145.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 53.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -11.3 |
| Molecular Formula | C93H152O52 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMPDTHNIJIDUPE-SNOUXZFQSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -1.807 |
| Rotatable Bond Count | 28.0 |
| Logd | -1.344 |
| Compound Name | [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2100.92 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2100.92 |
| Hydrogen Bond Acceptor Count | 52.0 |
| Molecular Weight | 2102.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 60.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8939593999999955 |
| Inchi | InChI=1S/C93H152O52/c1-30-46(99)53(106)62(115)76(129-30)126-27-40-50(103)55(108)64(117)82(136-40)141-73-38(23-95)133-81(68(121)59(73)112)135-42-29-128-78(61(114)52(42)105)143-74-48(101)35(97)26-125-86(74)144-75-49(102)36(98)25-124-85(75)139-70-32(3)131-79(67(120)57(70)110)138-45-14-15-90(8)43(89(45,6)7)13-16-92(10)44(90)12-11-33-34-21-88(4,5)17-19-93(34,20-18-91(33,92)9)87(123)145-84-65(118)56(109)51(104)41(137-84)28-127-77-66(119)58(111)71(37(22-94)132-77)142-83-69(122)60(113)72(39(24-96)134-83)140-80-63(116)54(107)47(100)31(2)130-80/h11,30-32,34-86,94-122H,12-29H2,1-10H3/t30-,31+,32-,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+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78-,79-,80+,81-,82-,83+,84+,85-,86-,90?,91?,92?,93?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H]([C@@H](CO[C@H]5O[C@@H]6[C@H]([C@@H](CO[C@H]6O[C@H]7[C@@H](O[C@H]([C@@H]([C@@H]7O)O)O[C@H]8CCC9(C(C8(C)C)CCC1(C9CC=C2C1(CCC1(C2CC(CC1)(C)C)C(=O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C)O)O)O)O)O)O)O)O)O)O)C)C)C)C)O)O)O)O)CO)O)O)O)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients