2-[[(1R,8R,9S,27R,29S,30R,39R)-21-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 163027433
Connections displayed (default: 10).
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| Topological Polar Surface Area | 904.0 |
|---|---|
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 136.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-[[(1R,8R,9S,27R,29S,30R,39R)-21-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C82H56O54 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWBHWQHXIPEGRK-AXMJJNMLSA-N |
| Fcsp3 | 0.1829268292682926 |
| Logs | -1.49 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.454 |
| Compound Name | 2-[[(1R,8R,9S,27R,29S,30R,39R)-21-[6-[[(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-1,2,2,14,15,16,19,35,36-nonahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyl)oxy-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1904.16 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1904.16 |
| Hydrogen Bond Acceptor Count | 54.0 |
| Molecular Weight | 1905.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.62115872941177 |
| Inchi | InChI=1S/C82H56O54/c83-25-1-15(2-26(84)45(25)94)70(110)131-65-62-36(13-123-72(112)17-5-29(87)47(96)53(102)39(17)40-18(74(114)129-62)6-30(88)48(97)54(40)103)126-79(119)67(65)133-78(118)24-10-33(91)51(100)58(107)60(24)125-35-11-21-42(56(105)61(35)128-59-23(69(108)109)9-32(90)50(99)57(59)106)41-19(7-31(89)49(98)55(41)104)75(115)132-66-63-37(14-124-73(21)113)127-80(135-71(111)16-3-27(85)46(95)28(86)4-16)68(66)134-76(116)20-8-34(92)52(101)64-43(20)44-22(77(117)130-63)12-38(93)81(120,121)82(44,122)136-64/h1-12,36-37,44,62-63,65-68,79-80,83-92,94-107,119-122H,13-14H2,(H,108,109)/t36-,37-,44+,62-,63-,65+,66+,67-,68-,79-,80+,82-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@@H]7[C@@H]([C@H]([C@@H](O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C2=C9[C@@H]3C(=CC(=O)C([C@@]3(O2)O)(O)O)C(=O)O7)O)O)OC(=O)C2=CC(=C(C(=C25)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients