[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate

C27H41NO8S — CID 177306001

About [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate

[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate (PubChem CID 177306001) has the molecular formula C27H41NO8S and a molecular weight of 539.69 g/mol. Its IUPAC name is [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate
• PubChem CID: 177306001
• Molecular Formula: C27H41NO8S
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.26
• IUPAC Name: [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate
• SMILES: CC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N2CCSC2)OC(=O)C[C@H](O)CC[C@@]1(C)O
• InChI: InChI=1S/C27H41NO8S/c1-18(16-34-26(32)28-13-14-37-17-28)7-6-8-19(2)25-20(3)9-10-23(35-21(4)29)27(5,33)12-11-22(30)15-24(31)36-25/h6-10,18,20,22-23,25,30,33H,11-17H2,1-5H3/b7-6+,10-9-,19-8+/t18-,20+,22-,23+,25-,27-/m1/s1
• InChIKey: KKRCXIHXMAZOSQ-XDOCZLQVSA-N
• XLogP: 3.60
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	3.60
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 [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate?

The IUPAC name of [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate (CID 177306001) is [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate.

What is the SMILES notation for [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate?

The canonical SMILES for [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate is CC(=O)O[C@H]1/C=C\[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)COC(=O)N2CCSC2)OC(=O)C[C@H](O)CC[C@@]1(C)O.

What is the InChIKey of [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate?

The InChIKey is KKRCXIHXMAZOSQ-XDOCZLQVSA-N. The full InChI is InChI=1S/C27H41NO8S/c1-18(16-34-26(32)28-13-14-37-17-28)7-6-8-19(2)25-20(3)9-10-23(35-21(4)29)27(5,33)12-11-22(30)15-24(31)36-25/h6-10,18,20,22-23,25,30,33H,11-17H2,1-5H3/b7-6+,10-9-,19-8+/t18-,20+,22-,23+,25-,27-/m1/s1.

What are the key properties of [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate?

[(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate has a molecular weight of 539.69 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3E,5E)-6-[(2S,3S,4Z,6S,7R,10R)-6-acetyloxy-7,10-dihydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-2-yl]-2-methylhepta-3,5-dienyl] 1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 177306001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).