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Vinleurosine

PubChem CID: 259898

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Compound Synonyms Vinleurosine, LEUROSINE, Vinleurosina, Vinleurosine [INN], Vinleurosinum, Amotin, 23360-92-1, Vinleurosinum [INN-Latin], Amotin [Russian], Vinleurosina [INN-Spanish], 803MS59U85, UNII-803MS59U85, HSDB 3506, NSC 528004, NSC-528004, VINLEUROSINE [HSDB], BRN 0079636, LEUROSINE [EP IMPURITY], 4-27-00-09622 (Beilstein Handbook Reference), Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-, (3'-alpha,4'-alpha)-, Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-, (3'alpha,4'alpha)-, Vinleurosinum (INN-Latin), Vinleurosina (INN-Spanish), VINCRISTINE SULFATE IMPURITY F [EP IMPURITY], VINORELBINE TARTRATE IMPURITY E [EP IMPURITY], LEUROSINE (EP IMPURITY), 4-DEOXY-3.ALPHA.,4.ALPHA.-EPOXYVINCALEUKOBLASTINE, Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-, (3'.alpha.,4'.alpha.)-, VINCRISTINE SULFATE IMPURITY F (EP IMPURITY), VINORELBINE TARTRATE IMPURITY E (EP IMPURITY), CHEMBL1187572, DTXSID501318611, AKOS040760749, NCI60_042012, HY-120098, CS-0069493, 4-DEOXY-3ALPHA,4ALPHA-EPOXYVINCALEUKOBLASTINE, Q27269108, Vincaleukoblastine, 4'-deoxy-3',4'-epoxy-, (3'-alpha,4'-alpha)-(9CI), methyl (13S,15S,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 59.0
Isotope Atom Count 0.0
Molecular Complexity 1750.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name methyl (13S,15S,16R,18S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-methoxycarbonyl-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-18-ethyl-17-oxa-1,11-diazapentacyclo[13.4.1.04,12.05,10.016,18]icosa-4(12),5,7,9-tetraene-13-carboxylate
Prediction Hob 0.0
Xlogp 3.7
Molecular Formula C46H56N4O9
Prediction Swissadme 0.0
Inchi Key LPGWZGMPDKDHEP-NVDFJPPOSA-N
Fcsp3 0.5869565217391305
Logs -4.842
Rotatable Bond Count 10.0
Logd 3.571
Compound Name Vinleurosine
Prediction Hob Swissadme 0.0
Exact Mass 808.405
Formal Charge 0.0
Monoisotopic Mass 808.405
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 809.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.840768193220338
Inchi InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27-,36+,37-,38+,39+,42+,43-,44+,45-,46-/m0/s1
Smiles CC[C@]12CN3CCC4=C([C@](C[C@@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Boerhavia Erecta (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Commelina Erecta (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Duranta Erecta (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Eclipta Erecta (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Hygrophila Erecta (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Nepeta Erecta (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Stephania Erecta (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Tagetes Erecta (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Thunbergia Erecta (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Vinca Herbacea (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Vinca Major (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Vinca Minor (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Vinca Parviflora (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Vinca Pusilla (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Vinca Rosea (Plant) Rel Props:Reference:
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