Conodiparine A
PubChem CID: 11136411
Connections displayed (default: 10).
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| Compound Synonyms | Conodiparine A, (-)-Conodiparine A, BR58MM3QEU, UNII-BR58MM3QEU, 213748-27-7, Ibogamine-18-carboxylic acid, 20-hydroxy-12-((3alpha)-16-(hydroxymethyl)-17-methoxy-17-oxovobasan-3-yl)-13-methoxy-, methyl ester, (20S)-, IBOGAMINE-18-CARBOXYLIC ACID, 20-HYDROXY-12-((3.ALPHA.)-16-(HYDROXYMETHYL)-17-METHOXY-17-OXOVOBASAN-3-YL)-13-METHOXY-, METHYL ESTER, (20S)-, methyl (1S,15R,17S,18S)-7-((1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo(12.3.1.03,11.04,9)octadeca-3(11),4,6,8-tetraen-12-yl)-17-((1S)-1-hydroxyethyl)-6-methoxy-3,13-diazapentacyclo(13.3.1.02,10.04,9.013,18)nonadeca-2(10),4,6,8-tetraene-1-carboxylate, Methyl (1S,15R,17S,18S)-7-((1S,12S,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo(12.3.1.0,.0,)octadeca-3(11),4,6,8-tetraen-12-yl)-17-((1S)-1-hydroxyethyl)-6-methoxy-3,13-diazapentacyclo(13.3.1.0,.0,.0,)nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid, methyl (1S,15R,17S,18S)-7-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate, Methyl (1S,15R,17S,18S)-7-[(1S,12S,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.0,.0,.0,]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-7-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1S)-1-hydroxyethyl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C44H54N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCZBPVXCHDXNAB-MBMBMRNXSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.908 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.009 |
| Compound Name | Conodiparine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.399 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.767791218181818 |
| Inchi | InChI=1S/C44H54N4O7/c1-7-25-21-47(3)37-17-32-26-10-8-9-11-34(26)45-38(32)31(16-33(25)44(37,22-49)42(52)55-6)30-15-29-27-12-13-48-20-24-14-28(23(2)50)40(48)43(19-24,41(51)54-5)39(27)46-35(29)18-36(30)53-4/h7-11,15,18,23-24,28,31,33,37,40,45-46,49-50H,12-14,16-17,19-22H2,1-6H3/b25-7-/t23-,24+,28+,31+,33-,37-,40-,43+,44-/m0/s1 |
| Smiles | C/C=C\1/CN([C@H]2CC3=C([C@H](C[C@@H]1[C@]2(CO)C(=O)OC)C4=C(C=C5C(=C4)C6=C(N5)[C@@]7(C[C@H]8C[C@@H]([C@@H]7N(C8)CC6)[C@H](C)O)C(=O)OC)OC)NC9=CC=CC=C39)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients