O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate

C33H55NO8S — CID 74015185

About O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate

O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate (PubChem CID 74015185) has the molecular formula C33H55NO8S and a molecular weight of 625.87 g/mol. Its IUPAC name is O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate.

Molecular Properties

• Compound Name: O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate
• PubChem CID: 74015185
• Molecular Formula: C33H55NO8S
• Molecular Weight: 625.87 g/mol
• Exact Mass: 625.36
• IUPAC Name: O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate
• SMILES: CCCCNC(=S)OC1C=CC(C)C(C(C)=CC=CC(C)(O)CC2OC2C(C)C(O)CC)OC(=O)CC(O)CCC1(C)O
• InChI: InChI=1S/C33H55NO8S/c1-8-10-18-34-31(43)41-27-14-13-22(4)29(42-28(37)19-24(35)15-17-33(27,7)39)21(3)12-11-16-32(6,38)20-26-30(40-26)23(5)25(36)9-2/h11-14,16,22-27,29-30,35-36,38-39H,8-10,15,17-20H2,1-7H3,(H,34,43)
• InChIKey: AILJPWARBYTMEY-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 141.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.87
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate?

The IUPAC name of O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate (CID 74015185) is O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate.

What is the SMILES notation for O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate?

The canonical SMILES for O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate is CCCCNC(=S)OC1C=CC(C)C(C(C)=CC=CC(C)(O)CC2OC2C(C)C(O)CC)OC(=O)CC(O)CCC1(C)O.

What is the InChIKey of O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate?

The InChIKey is AILJPWARBYTMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO8S/c1-8-10-18-34-31(43)41-27-14-13-22(4)29(42-28(37)19-24(35)15-17-33(27,7)39)21(3)12-11-16-32(6,38)20-26-30(40-26)23(5)25(36)9-2/h11-14,16,22-27,29-30,35-36,38-39H,8-10,15,17-20H2,1-7H3,(H,34,43).

What are the key properties of O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate?

O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate has a molecular weight of 625.87 g/mol, XLogP of 4.26, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[7,10-dihydroxy-2-[6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]] N-butylcarbamothioate is sourced from PubChem (CID 74015185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).