Structural Complex
Chemical ID: 8H5
IUPAC Name: Verruculogen
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1C2Cc3c4n(c5ccccc35)COOCC[C@@H]4N2C(=O)[C@@H]2CCCN12
InChI: InChI=1S/C20H21N3O4/c24-19-17-10-13-12-4-1-2-5-14(12)22-11-27-26-9-7-15(18(13)22)23(17)20(25)16-6-3-8-21(16)19/h1-2,4-5,15-17H,3,6-11H2/t15-,16-,17-/m0/s1
InChI Key: CKBGMTSQVOFSIH-ULQDDVLXSA-N
Physiochemical Descriptor:
Formula: C27 H33 N3 O7
Molecular weight: 511.567
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 2
Rotatable Bonds: 9
Heavy Atoms: 37
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 (9~{R},14~{S},17~{S},23~{R},24~{S})-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-23,24-bis(oxidanyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2,4,6-tetraene-16,22-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
InChIKey InChI 1.06 LRXYHMMJJCTUMY-GWXUGYLUSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc2c(c1)n3[C@H](OOC(C)(C)C[C@@H]4N5C(=O)[C@@H]6CCCN6C(=O)[C@]5(O)[C@@H](O)c2c34)C=C(C)C
SMILES CACTVS 3.385 COc1ccc2c(c1)n3[CH](OOC(C)(C)C[CH]4N5C(=O)[CH]6CCCN6C(=O)[C]5(O)[CH](O)c2c34)C=C(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=C[C@@H]1n2c3cc(ccc3c4c2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)OC)C
SMILES OpenEye OEToolkits 2.0.7 CC(=CC1n2c3cc(ccc3c4c2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)OC)C
Chemical Database Mapping
Database Reference ID
PubChem 13887805
ChEBI 72765
ZINC ZINC000085564414
Feedback Form
Name
Email
Institute
Feedback