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

C27H41N3O8 — CID 141469968

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

[(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 141469968) has the molecular formula C27H41N3O8 and a molecular weight of 535.64 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 141469968
• Molecular Formula: C27H41N3O8
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.29
• IUPAC Name: [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NN)C[C@@]3(CO3)[C@@H]2O)O[C@H]1C
• InChI: InChI=1S/C27H41N3O8/c1-16(6-11-23-26(34)27(15-35-27)14-21(38-23)13-25(33)30-28)5-8-20-9-10-22(18(3)37-20)29-24(32)12-7-17(2)36-19(4)31/h5-7,11-12,17-18,20-23,26,34H,8-10,13-15,28H2,1-4H3,(H,29,32)(H,30,33)/b11-6+,12-7-,16-5+/t17-,18-,20+,21+,22-,23+,26+,27+/m0/s1
• InChIKey: DHJFBQRRSHDPQZ-YQROXEQTSA-N
• XLogP: 1.11
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	1.11
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-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 141469968) is [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

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

The canonical SMILES for [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@H]2O[C@H](CC(=O)NN)C[C@@]3(CO3)[C@@H]2O)O[C@H]1C.

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

The InChIKey is DHJFBQRRSHDPQZ-YQROXEQTSA-N. The full InChI is InChI=1S/C27H41N3O8/c1-16(6-11-23-26(34)27(15-35-27)14-21(38-23)13-25(33)30-28)5-8-20-9-10-22(18(3)37-20)29-24(32)12-7-17(2)36-19(4)31/h5-7,11-12,17-18,20-23,26,34H,8-10,13-15,28H2,1-4H3,(H,29,32)(H,30,33)/b11-6+,12-7-,16-5+/t17-,18-,20+,21+,22-,23+,26+,27+/m0/s1.

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

[(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 535.64 g/mol, XLogP of 1.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2S,3S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(2-hydrazinyl-2-oxoethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2-methyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 141469968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).