[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C41H62N4O6 — CID 155783727

About [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 155783727) has the molecular formula C41H62N4O6 and a molecular weight of 706.97 g/mol. Its IUPAC name is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• PubChem CID: 155783727
• Molecular Formula: C41H62N4O6
• Molecular Weight: 706.97 g/mol
• Exact Mass: 706.47
• IUPAC Name: [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
• SMILES: C/C(=C\C=C\C(C)c1cccc(N2CCCC2)n1)[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/C41H62N4O6/c1-30(35-17-12-18-37(42-35)44-23-9-10-24-44)13-11-14-31(2)39-32(3)19-20-36(41(4,49)22-21-34(46)29-38(47)51-39)50-40(48)45-27-25-43(26-28-45)33-15-7-5-6-8-16-33/h11-14,17-20,30,32-34,36,39,46,49H,5-10,15-16,21-29H2,1-4H3/b13-11+,20-19-,31-14+/t30?,32-,34-,36-,39+,41-/m0/s1
• InChIKey: WJFNGJQKKBNLDR-ALKZJNBISA-N
• XLogP: 6.53
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The IUPAC name of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 155783727) is [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

What is the SMILES notation for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The canonical SMILES for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C(=C\C=C\C(C)c1cccc(N2CCCC2)n1)[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,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

The InChIKey is WJFNGJQKKBNLDR-ALKZJNBISA-N. The full InChI is InChI=1S/C41H62N4O6/c1-30(35-17-12-18-37(42-35)44-23-9-10-24-44)13-11-14-31(2)39-32(3)19-20-36(41(4,49)22-21-34(46)29-38(47)51-39)50-40(48)45-27-25-43(26-28-45)33-15-7-5-6-8-16-33/h11-14,17-20,30,32-34,36,39,46,49H,5-10,15-16,21-29H2,1-4H3/b13-11+,20-19-,31-14+/t30?,32-,34-,36-,39+,41-/m0/s1.

What are the key properties of [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?

[(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 706.97 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4Z,6S,7S,10S)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E)-6-(6-pyrrolidin-1-yl-2-pyridinyl)hepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 155783727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).