[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C40H66N4O8 — CID 146188760

About [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 146188760) has the molecular formula C40H66N4O8 and a molecular weight of 730.99 g/mol. Its IUPAC name is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 146188760
• Molecular Formula: C40H66N4O8
• Molecular Weight: 730.99 g/mol
• Exact Mass: 730.49
• IUPAC Name: [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@@H](N(C)C)C1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C
• InChI: InChI=1S/C40H66N4O8/c1-29(28-50-38(47)44-21-19-33(27-44)41(5)6)12-11-13-30(2)37-31(3)16-17-35(40(4,49)20-18-34(45)26-36(46)52-37)51-39(48)43-24-22-42(23-25-43)32-14-9-7-8-10-15-32/h11-13,16-17,29,31-35,37,45,49H,7-10,14-15,18-28H2,1-6H3/b12-11+,17-16+,30-13+/t29-,31+,33-,34-,35+,37-,40-/m1/s1
• InChIKey: RUCIFQPBFDAPSN-CVMGYMLYSA-N
• XLogP: 5.14
• TPSA: 132.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.99
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 146188760) is [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

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

The canonical SMILES for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\[C@@H](C)COC(=O)N1CC[C@@H](N(C)C)C1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/[C@@H]1C.

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

The InChIKey is RUCIFQPBFDAPSN-CVMGYMLYSA-N. The full InChI is InChI=1S/C40H66N4O8/c1-29(28-50-38(47)44-21-19-33(27-44)41(5)6)12-11-13-30(2)37-31(3)16-17-35(40(4,49)20-18-34(45)26-36(46)52-37)51-39(48)43-24-22-42(23-25-43)32-14-9-7-8-10-15-32/h11-13,16-17,29,31-35,37,45,49H,7-10,14-15,18-28H2,1-6H3/b12-11+,17-16+,30-13+/t29-,31+,33-,34-,35+,37-,40-/m1/s1.

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

[(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 730.99 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4E,6S,7R,10R)-2-[(2E,4E,6R)-7-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]oxy-6-methylhepta-2,4-dien-2-yl]-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 146188760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).