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

C29H45N3O7 — CID 90136676

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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 90136676) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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: 90136676
• Molecular Formula: C29H45N3O7
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.33
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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: 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]2C[C@]3(CO3)C[C@@H](CC(=O)N(C)N)O2)O[C@@H]1C
• InChI: InChI=1S/C29H45N3O7/c1-18(7-10-23-15-29(17-36-29)16-24(39-23)14-28(35)32(6)30)8-11-26-19(2)13-25(21(4)38-26)31-27(34)12-9-20(3)37-22(5)33/h7-10,12,19-21,23-26H,11,13-17,30H2,1-6H3,(H,31,34)/b10-7+,12-9-,18-8+/t19-,20-,21+,23+,24+,25+,26-,29+/m0/s1
• InChIKey: MPCKRZQJGILUJD-XMUQUJJGSA-N
• XLogP: 2.72
• TPSA: 132.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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 90136676) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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 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]2C[C@]3(CO3)C[C@@H](CC(=O)N(C)N)O2)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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 MPCKRZQJGILUJD-XMUQUJJGSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-18(7-10-23-15-29(17-36-29)16-24(39-23)14-28(35)32(6)30)8-11-26-19(2)13-25(21(4)38-26)31-27(34)12-9-20(3)37-22(5)33/h7-10,12,19-21,23-26H,11,13-17,30H2,1-6H3,(H,31,34)/b10-7+,12-9-,18-8+/t19-,20-,21+,23+,24+,25+,26-,29+/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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-[(3S,5S,7S)-7-[2-[amino(methyl)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 547.69 g/mol, XLogP of 2.72, 10 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)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)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 90136676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).