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-propan-2-ylcarbamothioate

C32H53NO8S — CID 91358944

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-propan-2-ylcarbamothioate

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-propan-2-ylcarbamothioate (PubChem CID 91358944) has the molecular formula C32H53NO8S and a molecular weight of 611.84 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-propan-2-ylcarbamothioate.

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-propan-2-ylcarbamothioate
• PubChem CID: 91358944
• Molecular Formula: C32H53NO8S
• Molecular Weight: 611.84 g/mol
• Exact Mass: 611.35
• 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-propan-2-ylcarbamothioate
• SMILES: CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=S)NC(C)C)C=CC1C
• InChI: InChI=1S/C32H53NO8S/c1-9-24(35)22(6)29-25(39-29)18-31(7,37)15-10-11-20(4)28-21(5)12-13-26(40-30(42)33-19(2)3)32(8,38)16-14-23(34)17-27(36)41-28/h10-13,15,19,21-26,28-29,34-35,37-38H,9,14,16-18H2,1-8H3,(H,33,42)
• InChIKey: YLGKXTRJUDONDD-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 141.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.84
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-propan-2-ylcarbamothioate?

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-propan-2-ylcarbamothioate (CID 91358944) 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-propan-2-ylcarbamothioate.

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-propan-2-ylcarbamothioate?

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-propan-2-ylcarbamothioate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=S)NC(C)C)C=CC1C.

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-propan-2-ylcarbamothioate?

The InChIKey is YLGKXTRJUDONDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO8S/c1-9-24(35)22(6)29-25(39-29)18-31(7,37)15-10-11-20(4)28-21(5)12-13-26(40-30(42)33-19(2)3)32(8,38)16-14-23(34)17-27(36)41-28/h10-13,15,19,21-26,28-29,34-35,37-38H,9,14,16-18H2,1-8H3,(H,33,42).

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-propan-2-ylcarbamothioate?

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-propan-2-ylcarbamothioate has a molecular weight of 611.84 g/mol, XLogP of 3.87, 10 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-propan-2-ylcarbamothioate is sourced from PubChem (CID 91358944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).