[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate

C36H60N2O9 — CID 153371657

About [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate (PubChem CID 153371657) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate
• PubChem CID: 153371657
• Molecular Formula: C36H60N2O9
• Molecular Weight: 664.88 g/mol
• Exact Mass: 664.43
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate
• SMILES: CC[C@H](O)[C@@H](C)[C@@H](C)[C@H](O)C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2CCNCC2)[C@@H](OC(C)=O)/C=C/[C@@H]1C
• InChI: InChI=1S/C36H60N2O9/c1-9-30(41)26(5)27(6)31(42)21-23(2)11-10-12-24(3)34-25(4)13-14-32(45-28(7)39)36(8,16-15-29(40)22-33(43)46-34)47-35(44)38-19-17-37-18-20-38/h10-14,23,25-27,29-32,34,37,40-42H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+/t23-,25+,26+,27-,29-,30+,31-,32+,34-,36-/m1/s1
• InChIKey: LVGMBFSMXDYTNW-PNKZOTLYSA-N
• XLogP: 4.30
• TPSA: 154.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.88
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate (CID 153371657) is [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate is CC[C@H](O)[C@@H](C)[C@@H](C)[C@H](O)C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(OC(=O)N2CCNCC2)[C@@H](OC(C)=O)/C=C/[C@@H]1C.

What is the InChIKey of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate?

The InChIKey is LVGMBFSMXDYTNW-PNKZOTLYSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-9-30(41)26(5)27(6)31(42)21-23(2)11-10-12-24(3)34-25(4)13-14-32(45-28(7)39)36(8,16-15-29(40)22-33(43)46-34)47-35(44)38-19-17-37-18-20-38/h10-14,23,25-27,29-32,34,37,40-42H,9,15-22H2,1-8H3/b11-10+,14-13+,24-12+/t23-,25+,26+,27-,29-,30+,31-,32+,34-,36-/m1/s1.

What are the key properties of [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate?

[(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate has a molecular weight of 664.88 g/mol, XLogP of 4.30, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-6-acetyloxy-2-[(2E,4E,6S,8R,9R,10S,11S)-8,11-dihydroxy-6,9,10-trimethyltrideca-2,4-dien-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-7-yl] piperazine-1-carboxylate is sourced from PubChem (CID 153371657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).