CID 162857042
PubChem CID: 162857042
Connections displayed (default: 10).
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| Topological Polar Surface Area | 531.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 40.0 |
| Prediction Hob | 0.0 |
| Xlogp | -5.8 |
| Molecular Formula | C65H104O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBUDSJKTKZORTR-PVNUYYECSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.509 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.492 |
| Compound Name | CID 162857042 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1428.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1428.64 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 40.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9458806000000095 |
| Inchi | InChI=1S/C65H104O34/c1-23-16-65(52(84)24(2)53(85)98-65)99-64(23)15-14-62(6)27-8-9-33-60(4,26(27)10-13-63(62,64)7)12-11-34(61(33,5)22-69)93-55-46(82)43(79)39(75)32(92-55)21-87-57-49(36(72)28(70)20-86-57)96-59-51(97-54-45(81)41(77)35(71)25(3)88-54)48(40(76)31(19-68)91-59)94-58-50(44(80)38(74)30(18-67)90-58)95-56-47(83)42(78)37(73)29(17-66)89-56/h23-25,28-52,54-59,66-84H,8-22H2,1-7H3/t23-,24-,25+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,43+,44+,45-,46-,47-,48+,49-,50-,51-,52+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients