[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

C34H55N3O8 — CID 158814409

About [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 158814409) has the molecular formula C34H55N3O8 and a molecular weight of 633.83 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• PubChem CID: 158814409
• Molecular Formula: C34H55N3O8
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.40
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)COC(=O)N1CCC[C@H]1CO)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C34H55N3O8/c1-24-14-15-34(5,42)29(44-32(40)36-19-17-35(6)18-20-36)13-12-27(4)31(45-30(39)21-24)26(3)10-7-9-25(2)23-43-33(41)37-16-8-11-28(37)22-38/h7,9-10,12-13,24-25,27-29,31,38,42H,8,11,14-23H2,1-6H3/b9-7+,13-12+,26-10+/t24-,25-,27+,28+,29+,31-,34-/m1/s1
• InChIKey: XGESJACSBAQSSD-RDCOJILTSA-N
• XLogP: 4.15
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate (CID 158814409) is [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CCC[C@H]1CO)[C@H]1OC(=O)C[C@H](C)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

The InChIKey is XGESJACSBAQSSD-RDCOJILTSA-N. The full InChI is InChI=1S/C34H55N3O8/c1-24-14-15-34(5,42)29(44-32(40)36-19-17-35(6)18-20-36)13-12-27(4)31(45-30(39)21-24)26(3)10-7-9-25(2)23-43-33(41)37-16-8-11-28(37)22-38/h7,9-10,12-13,24-25,27-29,31,38,42H,8,11,14-23H2,1-6H3/b9-7+,13-12+,26-10+/t24-,25-,27+,28+,29+,31-,34-/m1/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate?

[(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 633.83 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-7-hydroxy-2-[(2E,4E,6R)-7-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-3,7,10-trimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 158814409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).