[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

C36H57F3N2O9 — CID 90842671

IUPAC[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CCC(F)(F)F)CC2)C=CC1C
InChIInChI=1S/C36H57F3N2O9/c1-7-27(43)25(4)32-28(48-32)22-34(5,46)13-8-9-23(2)31-24(3)10-11-29(35(6,47)14-12-26(42)21-30(44)50-31)49-33(45)41-19-17-40(18-20-41)16-15-36(37,38)39/h8-11,13,24-29,31-32,42-43,46-47H,7,12,14-22H2,1-6H3
InChIKeySCIUQVONVCQXGC-UHFFFAOYSA-N
MW718.85 g/mol
LogP4.28
Rot. Bonds11

About [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 90842671) has the molecular formula C36H57F3N2O9 and a molecular weight of 718.85 g/mol. Its IUPAC name is [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID90842671
Molecular FormulaC36H57F3N2O9
Molecular Weight718.85 g/mol
Exact Mass718.40
IUPAC Name[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CCC(F)(F)F)CC2)C=CC1C
InChIInChI=1S/C36H57F3N2O9/c1-7-27(43)25(4)32-28(48-32)22-34(5,46)13-8-9-23(2)31-24(3)10-11-29(35(6,47)14-12-26(42)21-30(44)50-31)49-33(45)41-19-17-40(18-20-41)16-15-36(37,38)39/h8-11,13,24-29,31-32,42-43,46-47H,7,12,14-22H2,1-6H3
InChIKeySCIUQVONVCQXGC-UHFFFAOYSA-N
XLogP4.28
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.85
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 90842671) is [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CCC(F)(F)F)CC2)C=CC1C.
What is the InChIKey of [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is SCIUQVONVCQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57F3N2O9/c1-7-27(43)25(4)32-28(48-32)22-34(5,46)13-8-9-23(2)31-24(3)10-11-29(35(6,47)14-12-26(42)21-30(44)50-31)49-33(45)41-19-17-40(18-20-41)16-15-36(37,38)39/h8-11,13,24-29,31-32,42-43,46-47H,7,12,14-22H2,1-6H3.
What are the key properties of [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
[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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 718.85 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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] 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 90842671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).