methyl (1S,15R,17S,18S)-7-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-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
PubChem CID: 101226045
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-7-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-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 | 3.6 |
| Molecular Formula | C43H52N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWWCLFBZFROVOB-OBFKYXNWSA-N |
| Fcsp3 | 0.5348837209302325 |
| Logs | -3.068 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.858 |
| Compound Name | methyl (1S,15R,17S,18S)-7-[(1S,12R,14S,15Z,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-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 Swissadme | 0.0 |
| Exact Mass | 736.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.384 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 736.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.389208666666668 |
| Inchi | InChI=1S/C43H52N4O7/c1-6-24-19-44-36-16-31-25-9-7-8-10-33(25)45-37(31)30(15-32(24)43(36,21-48)41(51)54-5)29-14-28-26-11-12-47-20-23-13-27(22(2)49)39(47)42(18-23,40(50)53-4)38(26)46-34(28)17-35(29)52-3/h6-10,14,17,22-23,27,30,32,36,39,44-46,48-49H,11-13,15-16,18-21H2,1-5H3/b24-6+/t22-,23+,27+,30+,32-,36-,39-,42+,43-/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 |
| 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