(3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 45272282
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| Compound Synonyms | CHEMBL563616 |
|---|---|
| Topological Polar Surface Area | 574.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 101.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2960.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 36.0 |
| Iupac Name | (3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C66H104O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REKHJGKARKFDEX-LDKPNRBDSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.257 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.404 |
| Compound Name | (3S)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1456.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1456.64 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1457.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 36.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.970942600000007 |
| Inchi | InChI=1S/C66H104O35/c1-60(2)14-15-66(26(16-60)25-8-9-32-62(4)12-11-34(70)65(7,33(62)10-13-63(32,5)64(25,6)17-35(66)71)58(88)100-55-49(86)45(82)40(77)29(22-69)95-55)59(89)101-56-50(87)51(98-53-47(84)43(80)38(75)27(20-67)93-53)42(79)31(96-56)24-92-57-52(99-54-48(85)44(81)39(76)28(21-68)94-54)46(83)41(78)30(97-57)23-91-37(74)19-61(3,90)18-36(72)73/h8,26-35,38-57,67-71,75-87,90H,9-24H2,1-7H3,(H,72,73)/t26-,27+,28+,29+,30+,31+,32+,33+,34-,35+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,61-,62+,63+,64+,65-,66+/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)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)O)O)C)C)(C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Versicolor (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Versicolor (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dianthus Anatolicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dianthus Barbatus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dianthus Caryophyllus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dianthus Chinensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dianthus Deltoides (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dianthus Jacquemontii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dianthus Versicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Iris Versicolor (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Vincetoxicum Versicolor (Plant) Rel Props:Reference: