11-Hydroxycamptothecin
PubChem CID: 135515469
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| Compound Synonyms | 11-Hydroxycamptothecin, 68426-53-9, (19S)-19-ethyl-6,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione, DTXSID60276264, 1H-Pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4H,12H)-dione, 4-ethyl-4,8-dihydroxy-, (S)-, (19S)-19-ethyl-6,19-dihydroxy-17-oxa-3,13-diazapentacyclo(11.8.0.02,11.04,9.015,20)henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione, 11-hydroxy camptothecin, CHEMBL39011, SCHEMBL935913, DTXCID30227586, AYGNHRUVJDMUQV-FQEVSTJZSA-N |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (19S)-19-ethyl-6,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Is Pains | False |
| Molecular Formula | C20H16N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXJNTORVTHBKGW-FQEVSTJZSA-N |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 11-Hydroxycamptothecin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.106 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 364.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9331319185185194 |
| Inchi | InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-3-4-12(23)6-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 |
| Smiles | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=C(C=CC5=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients