[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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

C28H43N3O8 — CID 74539361

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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 74539361) has the molecular formula C28H43N3O8 and a molecular weight of 549.67 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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: 74539361
• Molecular Formula: C28H43N3O8
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.31
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NN)CC3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C28H43N3O8/c1-16(7-10-24-27(35)28(15-36-28)14-21(39-24)13-26(34)31-29)6-9-23-17(2)12-22(19(4)38-23)30-25(33)11-8-18(3)37-20(5)32/h6-8,10-11,17-19,21-24,27,35H,9,12-15,29H2,1-5H3,(H,30,33)(H,31,34)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28?/m0/s1
• InChIKey: NVPLIMAEJQXUSM-FFUWMMDFSA-N
• XLogP: 1.35
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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 74539361) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NN)CC3(CO3)[C@@H]2O)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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 NVPLIMAEJQXUSM-FFUWMMDFSA-N. The full InChI is InChI=1S/C28H43N3O8/c1-16(7-10-24-27(35)28(15-36-28)14-21(39-24)13-26(34)31-29)6-9-23-17(2)12-22(19(4)38-23)30-25(33)11-8-18(3)37-20(5)32/h6-8,10-11,17-19,21-24,27,35H,9,12-15,29H2,1-5H3,(H,30,33)(H,31,34)/b10-7+,11-8-,16-6+/t17-,18-,19+,21+,22+,23-,24+,27+,28?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-(2-hydrazinyl-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 549.67 g/mol, XLogP of 1.35, 10 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)-7-(2-hydrazinyl-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 74539361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).