[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate

C34H56FNO7 — CID 91168860

IUPAC[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C1OC1C(N)C(C)(F)C=CC=C(C)C1OC(=O)CC(C(C)C)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C34H56FNO7/c1-11-26(40-10)23(6)30-31(43-30)32(36)33(8,35)17-12-13-21(4)29-22(5)14-15-27(41-24(7)37)34(9,39)18-16-25(20(2)3)19-28(38)42-29/h12-15,17,20,22-23,25-27,29-32,39H,11,16,18-19,36H2,1-10H3
InChIKeyUDTURSPEHNJCJO-UHFFFAOYSA-N
MW609.82 g/mol
LogP5.62
Rot. Bonds11

About [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate

[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91168860) has the molecular formula C34H56FNO7 and a molecular weight of 609.82 g/mol. Its IUPAC name is [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID91168860
Molecular FormulaC34H56FNO7
Molecular Weight609.82 g/mol
Exact Mass609.40
IUPAC Name[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC)C(C)C1OC1C(N)C(C)(F)C=CC=C(C)C1OC(=O)CC(C(C)C)CCC(C)(O)C(OC(C)=O)C=CC1C
InChIInChI=1S/C34H56FNO7/c1-11-26(40-10)23(6)30-31(43-30)32(36)33(8,35)17-12-13-21(4)29-22(5)14-15-27(41-24(7)37)34(9,39)18-16-25(20(2)3)19-28(38)42-29/h12-15,17,20,22-23,25-27,29-32,39H,11,16,18-19,36H2,1-10H3
InChIKeyUDTURSPEHNJCJO-UHFFFAOYSA-N
XLogP5.62
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate (CID 91168860) is [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC)C(C)C1OC1C(N)C(C)(F)C=CC=C(C)C1OC(=O)CC(C(C)C)CCC(C)(O)C(OC(C)=O)C=CC1C.
What is the InChIKey of [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is UDTURSPEHNJCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56FNO7/c1-11-26(40-10)23(6)30-31(43-30)32(36)33(8,35)17-12-13-21(4)29-22(5)14-15-27(41-24(7)37)34(9,39)18-16-25(20(2)3)19-28(38)42-29/h12-15,17,20,22-23,25-27,29-32,39H,11,16,18-19,36H2,1-10H3.
What are the key properties of [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate?
[2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 609.82 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-amino-6-fluoro-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-hydroxy-3,7-dimethyl-12-oxo-10-propan-2-yl-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91168860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).