[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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

C34H52BrN3O9 — CID 74539440

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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 74539440) has the molecular formula C34H52BrN3O9 and a molecular weight of 726.71 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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: 74539440
• Molecular Formula: C34H52BrN3O9
• Molecular Weight: 726.71 g/mol
• Exact Mass: 725.29
• IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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)N(C)CCN(C)C(=O)CBr)CC3(CO3)[C@@H]2O)O[C@@H]1C
• InChI: InChI=1S/C34H52BrN3O9/c1-21(8-11-28-22(2)16-27(24(4)46-28)36-30(40)13-10-23(3)45-25(5)39)9-12-29-33(43)34(20-44-34)18-26(47-29)17-31(41)37(6)14-15-38(7)32(42)19-35/h8-10,12-13,22-24,26-29,33,43H,11,14-20H2,1-7H3,(H,36,40)/b12-9+,13-10-,21-8+/t22-,23-,24+,26+,27+,28-,29+,33+,34?/m0/s1
• InChIKey: HMYZHNSKAWGNSX-ZVRPTWSCSA-N
• XLogP: 2.67
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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 74539440) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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)N(C)CCN(C)C(=O)CBr)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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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 HMYZHNSKAWGNSX-ZVRPTWSCSA-N. The full InChI is InChI=1S/C34H52BrN3O9/c1-21(8-11-28-22(2)16-27(24(4)46-28)36-30(40)13-10-23(3)45-25(5)39)9-12-29-33(43)34(20-44-34)18-26(47-29)17-31(41)37(6)14-15-38(7)32(42)19-35/h8-10,12-13,22-24,26-29,33,43H,11,14-20H2,1-7H3,(H,36,40)/b12-9+,13-10-,21-8+/t22-,23-,24+,26+,27+,28-,29+,33+,34?/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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 726.71 g/mol, XLogP of 2.67, 14 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-[(4R,5R,7S)-7-[2-[2-[(2-bromoacetyl)-methylamino]ethyl-methylamino]-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 74539440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).