[(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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

C34H52N2O8 — CID 144618336

About [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 144618336) has the molecular formula C34H52N2O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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: 144618336
• Molecular Formula: C34H52N2O8
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.37
• IUPAC Name: [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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: CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2O[C@H](CC(=O)NC3CCCCC3)CC3(CO3)[C@@H]2O)OC1C
• InChI: InChI=1S/C34H52N2O8/c1-21(11-14-29-22(2)17-28(24(4)43-29)36-31(38)16-13-23(3)42-25(5)37)12-15-30-33(40)34(20-41-34)19-27(44-30)18-32(39)35-26-9-7-6-8-10-26/h11-13,15-16,22-24,26-30,33,40H,6-10,14,17-20H2,1-5H3,(H,35,39)(H,36,38)/b15-12+,16-13-,21-11+/t22?,23?,24?,27-,28?,29?,30?,33-,34?/m1/s1
• InChIKey: FSLPQJAWMWJNDT-CUDADXOBSA-N
• XLogP: 3.81
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 144618336) is [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2O[C@H](CC(=O)NC3CCCCC3)CC3(CO3)[C@@H]2O)OC1C.

What is the InChIKey of [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 FSLPQJAWMWJNDT-CUDADXOBSA-N. The full InChI is InChI=1S/C34H52N2O8/c1-21(11-14-29-22(2)17-28(24(4)43-29)36-31(38)16-13-23(3)42-25(5)37)12-15-30-33(40)34(20-41-34)19-27(44-30)18-32(39)35-26-9-7-6-8-10-26/h11-13,15-16,22-24,26-30,33,40H,6-10,14,17-20H2,1-5H3,(H,35,39)(H,36,38)/b15-12+,16-13-,21-11+/t22?,23?,24?,27-,28?,29?,30?,33-,34?/m1/s1.

What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 616.80 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-5-[[6-[(2E,4E)-5-[(4R,7S)-7-[2-(cyclohexylamino)-2-oxoethyl]-4-hydroxy-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 144618336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).