[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C35H55N3O9 — CID 74539586

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 74539586) has the molecular formula C35H55N3O9 and a molecular weight of 661.84 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 74539586
• Molecular Formula: C35H55N3O9
• Molecular Weight: 661.84 g/mol
• Exact Mass: 661.39
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CCCNC(=O)C(C)(C)NC(=O)C[C@@H]1CC2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1
• InChI: InChI=1S/C35H55N3O9/c1-9-16-36-33(43)34(7,8)38-31(41)18-26-19-35(20-44-35)32(42)29(47-26)14-11-21(2)10-13-28-22(3)17-27(24(5)46-28)37-30(40)15-12-23(4)45-25(6)39/h10-12,14-15,22-24,26-29,32,42H,9,13,16-20H2,1-8H3,(H,36,43)(H,37,40)(H,38,41)/b14-11+,15-12-,21-10+/t22-,23-,24+,26+,27+,28-,29+,32+,35?/m0/s1
• InChIKey: SDYMNHVVLZSBLW-XNTDLXAGSA-N
• XLogP: 2.78
• TPSA: 164.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.84
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 74539586) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CCCNC(=O)C(C)(C)NC(=O)C[C@@H]1CC2(CO2)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]2C)O1.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is SDYMNHVVLZSBLW-XNTDLXAGSA-N. The full InChI is InChI=1S/C35H55N3O9/c1-9-16-36-33(43)34(7,8)38-31(41)18-26-19-35(20-44-35)32(42)29(47-26)14-11-21(2)10-13-28-22(3)17-27(24(5)46-28)37-30(40)15-12-23(4)45-25(6)39/h10-12,14-15,22-24,26-29,32,42H,9,13,16-20H2,1-8H3,(H,36,43)(H,37,40)(H,38,41)/b14-11+,15-12-,21-10+/t22-,23-,24+,26+,27+,28-,29+,32+,35?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 661.84 g/mol, XLogP of 2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-4-hydroxy-7-[2-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 74539586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).