(+)-Angchibangkine
PubChem CID: 10602988
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| Compound Synonyms | (+)-angchibangkine, (8S,21S)-27-methoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo(19.9.3.210,13.14,30.115,19.03,8.025,33.028,32)heptatriaconta-1(30),2,4(34),10(37),11,13(36),15,17,19(35),25,27,32-dodecaen-16-ol, (8S,21S)-27-methoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13(36),15,17,19(35),25,27,32-dodecaen-16-ol, CHEMBL524668, 187109-61-1 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8S,21S)-27-methoxy-7,22-dimethyl-14,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.210,13.14,30.115,19.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13(36),15,17,19(35),25,27,32-dodecaen-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C35H34N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWWDQMZTYKXKKW-SVBPBHIXSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -7.759 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.87 |
| Compound Name | (+)-Angchibangkine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.247 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.465386342857145 |
| Inchi | InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)14-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38)15-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 |
| Smiles | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachygone Dasycarpa (Plant) Rel Props:Source_db:cmaup_ingredients