[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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

C33H51N3O8 — CID 118684636

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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 118684636) has the molecular formula C33H51N3O8 and a molecular weight of 617.78 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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: 118684636
• Molecular Formula: C33H51N3O8
• Molecular Weight: 617.78 g/mol
• Exact Mass: 617.37
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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]2O[C@H](CC(=O)N3CCN(C)CC3)C[C@@]3(CO3)[C@H]2O)O[C@@H]1C
• InChI: InChI=1S/C33H51N3O8/c1-21(7-10-28-22(2)17-27(24(4)43-28)34-30(38)12-9-23(3)42-25(5)37)8-11-29-32(40)33(20-41-33)19-26(44-29)18-31(39)36-15-13-35(6)14-16-36/h7-9,11-12,22-24,26-29,32,40H,10,13-20H2,1-6H3,(H,34,38)/b11-8+,12-9-,21-7+/t22-,23-,24+,26+,27+,28-,29+,32-,33+/m0/s1
• InChIKey: ZCLGBLAYAWKHKB-OEJIWEQGSA-N
• XLogP: 2.14
• TPSA: 130.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.78
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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 118684636) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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]2O[C@H](CC(=O)N3CCN(C)CC3)C[C@@]3(CO3)[C@H]2O)O[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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 ZCLGBLAYAWKHKB-OEJIWEQGSA-N. The full InChI is InChI=1S/C33H51N3O8/c1-21(7-10-28-22(2)17-27(24(4)43-28)34-30(38)12-9-23(3)42-25(5)37)8-11-29-32(40)33(20-41-33)19-26(44-29)18-31(39)36-15-13-35(6)14-16-36/h7-9,11-12,22-24,26-29,32,40H,10,13-20H2,1-6H3,(H,34,38)/b11-8+,12-9-,21-7+/t22-,23-,24+,26+,27+,28-,29+,32-,33+/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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 617.78 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 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-[(3R,4S,5R,7S)-4-hydroxy-7-[2-(4-methylpiperazin-1-yl)-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 118684636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).