[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C31H48N2O7S — CID 74539436

About [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 74539436) has the molecular formula C31H48N2O7S and a molecular weight of 592.80 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 74539436
• Molecular Formula: C31H48N2O7S
• Molecular Weight: 592.80 g/mol
• Exact Mass: 592.32
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CSCCNC(=O)C[C@@H]1CC2(CO2)C[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/C31H48N2O7S/c1-20(7-10-25-17-31(19-37-31)18-26(40-25)16-30(36)32-13-14-41-6)8-11-28-21(2)15-27(23(4)39-28)33-29(35)12-9-22(3)38-24(5)34/h7-10,12,21-23,25-28H,11,13-19H2,1-6H3,(H,32,36)(H,33,35)/b10-7+,12-9-,20-8+/t21-,22-,23+,25+,26+,27+,28-,31?/m0/s1
• InChIKey: BYGYFUKTOFFSCS-ROYCUZMASA-N
• XLogP: 3.87
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.80
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 74539436) is [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CSCCNC(=O)C[C@@H]1CC2(CO2)C[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)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is BYGYFUKTOFFSCS-ROYCUZMASA-N. The full InChI is InChI=1S/C31H48N2O7S/c1-20(7-10-25-17-31(19-37-31)18-26(40-25)16-30(36)32-13-14-41-6)8-11-28-21(2)15-27(23(4)39-28)33-29(35)12-9-22(3)38-24(5)34/h7-10,12,21-23,25-28H,11,13-19H2,1-6H3,(H,32,36)(H,33,35)/b10-7+,12-9-,20-8+/t21-,22-,23+,25+,26+,27+,28-,31?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 592.80 g/mol, XLogP of 3.87, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(5S,7S)-7-[2-(2-methylsulfanylethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 74539436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).