Structural Complex
Chemical ID: A1MAI
IUPAC Name: Rosamicin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C=C/C2O[C@H]2CCOC(=O)CCC[C@@H](O[C@H]2CCCCO2)CCC1
InChI: InChI=1S/C20H30O6/c21-15-5-3-6-16(25-20-9-1-2-13-24-20)7-4-8-19(22)23-14-12-18-17(26-18)11-10-15/h10-11,16-18,20H,1-9,12-14H2/b11-10+/t16-,17-,18-,20-/m0/s1
InChI Key: RIZHGSVKNSEQOO-SRDMDYHBSA-N
Physiochemical Descriptor:
Formula: C31 H51 N O9
Molecular weight: 581.738
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 16
Heavy Atoms: 41
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[(1~{S},2~{R},3~{R},7~{R},8~{S},9~{S},10~{R},12~{R},16~{S})-9-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3-ethyl-2,8,12,16-tetramethyl-7-oxidanyl-5,13-bis(oxidanylidene)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]ethanal
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29+,30+,31+/m1/s1
InChIKey InChI 1.06 IUPCWCLVECYZRV-JZMZINANSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\[C@]3(C)O[C@H]3[C@@H]1C
SMILES CACTVS 3.385 CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)C[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=C[C]3(C)O[CH]3[CH]1C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@@H]1[C@H]([C@H]2[C@@](O2)(C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C
SMILES OpenEye OEToolkits 2.0.7 CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(CC(O3)C)N(C)C)O)CC=O)C)C)C
Chemical Database Mapping
Database Reference ID
PubChem 6537204
ChEBI 87084
ZINC ZINC000060184545
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