methyl 11-[2-[(3E)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate
PubChem CID: 24188124
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| Compound Synonyms | Serpentinine, methyl 11-[2-[(3E)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate, 36519-42-3, Methyl 11-[2-[(3Z)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate, NSC72123, SCHEMBL5578932, NSC-72123, AKOS040763095, Oxayohimbanium,4,5,6,16,17-hexadehydro-6-[(16S,19E)-19,20-didehydro-16-(methoxycarbonyl)corynan-17-yl]-16-(methoxycarbonyl)-19-methyl-, (19.alpha.)- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 11-[2-[(3E)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C42H45N4O5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWAUBSSAJRGKPX-ZRJGMHBZSA-O |
| Fcsp3 | 0.4047619047619047 |
| Logs | -6.011 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.178 |
| Compound Name | methyl 11-[2-[(3E)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxy-3-oxopropyl]-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,18-heptaene-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 685.339 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 685.339 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 685.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Inchi | InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5- |
| Smiles | C/C=C\1/CN2CCC3=C(C2CC1C(CC4=C[N+]5=C(CC6C(C5)C(OC=C6C(=O)OC)C)C7=C4C8=CC=CC=C8N7)C(=O)OC)NC9=CC=CC=C39 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients