[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate

C38H62N2O9 — CID 142832711

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate (PubChem CID 142832711) has the molecular formula C38H62N2O9 and a molecular weight of 690.92 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate
• PubChem CID: 142832711
• Molecular Formula: C38H62N2O9
• Molecular Weight: 690.92 g/mol
• Exact Mass: 690.45
• IUPAC Name: [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate
• SMILES: CCC(O)[C@@]1(C)CC(CC(C)(O)/C=C/C=C(\C)C2OC(=O)CC(O)CCC(C)(O)C(OC(=O)N3CCN(C4CCCC4)CC3)/C=C/C2C)O1
• InChI: InChI=1S/C38H62N2O9/c1-7-31(42)38(6)25-30(49-38)24-36(4,45)17-10-11-26(2)34-27(3)14-15-32(37(5,46)18-16-29(41)23-33(43)48-34)47-35(44)40-21-19-39(20-22-40)28-12-8-9-13-28/h10-11,14-15,17,27-32,34,41-42,45-46H,7-9,12-13,16,18-25H2,1-6H3/b15-14+,17-10+,26-11+/t27?,29?,30?,31?,32?,34?,36?,37?,38-/m1/s1
• InChIKey: ZZVMCINRIPZKCD-RJDYLFPESA-N
• XLogP: 4.41
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate?

The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate (CID 142832711) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate.

What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate?

The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate is CCC(O)[C@@]1(C)CC(CC(C)(O)/C=C/C=C(\C)C2OC(=O)CC(O)CCC(C)(O)C(OC(=O)N3CCN(C4CCCC4)CC3)/C=C/C2C)O1.

What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate?

The InChIKey is ZZVMCINRIPZKCD-RJDYLFPESA-N. The full InChI is InChI=1S/C38H62N2O9/c1-7-31(42)38(6)25-30(49-38)24-36(4,45)17-10-11-26(2)34-27(3)14-15-32(37(5,46)18-16-29(41)23-33(43)48-34)47-35(44)40-21-19-39(20-22-40)28-12-8-9-13-28/h10-11,14-15,17,27-32,34,41-42,45-46H,7-9,12-13,16,18-25H2,1-6H3/b15-14+,17-10+,26-11+/t27?,29?,30?,31?,32?,34?,36?,37?,38-/m1/s1.

What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate?

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate has a molecular weight of 690.92 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[(4R)-4-(1-hydroxypropyl)-4-methyloxetan-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cyclopentylpiperazine-1-carboxylate is sourced from PubChem (CID 142832711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).