ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid

C52H73N3O9S — CID 142856595

About ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid

ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid (PubChem CID 142856595) has the molecular formula C52H73N3O9S and a molecular weight of 916.23 g/mol. Its IUPAC name is ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid
• PubChem CID: 142856595
• Molecular Formula: C52H73N3O9S
• Molecular Weight: 916.23 g/mol
• Exact Mass: 915.51
• IUPAC Name: ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid
• SMILES: CC.CNC(CCC(=O)NC(CS)C(=O)NCC(=O)OC1CC(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)=C(C)C1=O)C(=O)O
• InChI: InChI=1S/C50H67N3O9S.C2H6/c1-31(15-11-12-16-32(2)18-14-20-34(4)22-24-39-37(7)46(57)42(54)28-50(39,8)9)17-13-19-33(3)21-23-38-35(5)27-43(47(58)36(38)6)62-45(56)29-52-48(59)41(30-63)53-44(55)26-25-40(51-10)49(60)61;1-2/h11-24,35,40-43,51,54,63H,25-30H2,1-10H3,(H,52,59)(H,53,55)(H,60,61);1-2H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+
• InChIKey: PYYXGUWJMYWZFR-VTRKBSCCSA-N
• XLogP: 8.08
• TPSA: 188.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.23
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid?

The IUPAC name of ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid (CID 142856595) is ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid.

What is the SMILES notation for ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid?

The canonical SMILES for ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid is CC.CNC(CCC(=O)NC(CS)C(=O)NCC(=O)OC1CC(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)=C(C)C1=O)C(=O)O.

What is the InChIKey of ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid?

The InChIKey is PYYXGUWJMYWZFR-VTRKBSCCSA-N. The full InChI is InChI=1S/C50H67N3O9S.C2H6/c1-31(15-11-12-16-32(2)18-14-20-34(4)22-24-39-37(7)46(57)42(54)28-50(39,8)9)17-13-19-33(3)21-23-38-35(5)27-43(47(58)36(38)6)62-45(56)29-52-48(59)41(30-63)53-44(55)26-25-40(51-10)49(60)61;1-2/h11-24,35,40-43,51,54,63H,25-30H2,1-10H3,(H,52,59)(H,53,55)(H,60,61);1-2H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+;.

What are the key properties of ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid?

ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid has a molecular weight of 916.23 g/mol, XLogP of 8.08, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[[1-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 142856595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).