methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-7-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate
PubChem CID: 145951434
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4173635 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-7-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C44H52N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RZPZCABJWQYDNJ-ZDPMTFHJSA-N |
| Fcsp3 | 0.6136363636363636 |
| Logs | -4.384 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.626 |
| Compound Name | methyl (1S,3'S,12S,14S,15R,16S,19S)-12-[(1S,10S,15R,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-7-yl]-3',20-dimethylspiro[17-oxa-10,20-diazapentacyclo[14.3.1.03,11.04,9.014,19]icosa-3(11),4,6,8-tetraene-15,2'-oxirane]-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.379 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.379 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.958418285714287 |
| Inchi | InChI=1S/C44H52N4O8/c1-7-24-14-23-19-41(39(49)53-5)36(24)48(20-23)13-12-43(51)29-15-26(32(52-4)18-31(29)46-37(41)43)27-16-33-42(40(50)54-6)21-55-38(44(33)22(2)56-44)47(3)34(42)17-28-25-10-8-9-11-30(25)45-35(27)28/h8-11,15,18,22-24,27,33-34,36,38,45,51H,7,12-14,16-17,19-21H2,1-6H3/t22-,23+,24-,27-,33-,34-,36-,38-,41-,42-,43-,44-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CC[C@]4(C3=NC5=C4C=C(C(=C5)OC)[C@@H]6C[C@H]7[C@]8(CO[C@@H]([C@]79[C@@H](O9)C)N([C@H]8CC1=C6NC2=CC=CC=C12)C)C(=O)OC)O)C(=O)OC |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients