[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol

C35H66FNO10 — CID 143417644

IUPAC[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol
SMILESC#CCCN(C)C1CC(C)OC(OF)C1.CC.CO.COC[C@@](C)(O)C(O)C(C)C(=O)[C@H](C)C[C@](C)(C[C@@H](C)C(=O)C(C)C=O)OC
InChIInChI=1S/C21H38O7.C11H18FNO2.C2H6.CH4O/c1-13(17(23)15(3)11-22)9-20(5,28-8)10-14(2)18(24)16(4)19(25)21(6,26)12-27-7;1-4-5-6-13(3)10-7-9(2)14-11(8-10)15-12;2*1-2/h11,13-16,19,25-26H,9-10,12H2,1-8H3;1,9-11H,5-8H2,2-3H3;1-2H3;2H,1H3/t13-,14-,15?,16?,19?,20+,21-;;;/m1.../s1
InChIKeyRFEIXJQOGWTVBJ-DDCNVXDPSA-N
MW679.91 g/mol
LogP4.18
Rot. Bonds18

About [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol

[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol (PubChem CID 143417644) has the molecular formula C35H66FNO10 and a molecular weight of 679.91 g/mol. Its IUPAC name is [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol.

Molecular Properties

Compound Name[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol
PubChem CID143417644
Molecular FormulaC35H66FNO10
Molecular Weight679.91 g/mol
Exact Mass679.47
IUPAC Name[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol
SMILESC#CCCN(C)C1CC(C)OC(OF)C1.CC.CO.COC[C@@](C)(O)C(O)C(C)C(=O)[C@H](C)C[C@](C)(C[C@@H](C)C(=O)C(C)C=O)OC
InChIInChI=1S/C21H38O7.C11H18FNO2.C2H6.CH4O/c1-13(17(23)15(3)11-22)9-20(5,28-8)10-14(2)18(24)16(4)19(25)21(6,26)12-27-7;1-4-5-6-13(3)10-7-9(2)14-11(8-10)15-12;2*1-2/h11,13-16,19,25-26H,9-10,12H2,1-8H3;1,9-11H,5-8H2,2-3H3;1-2H3;2H,1H3/t13-,14-,15?,16?,19?,20+,21-;;;/m1.../s1
InChIKeyRFEIXJQOGWTVBJ-DDCNVXDPSA-N
XLogP4.18
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol?
The IUPAC name of [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol (CID 143417644) is [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol.
What is the SMILES notation for [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol?
The canonical SMILES for [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol is C#CCCN(C)C1CC(C)OC(OF)C1.CC.CO.COC[C@@](C)(O)C(O)C(C)C(=O)[C@H](C)C[C@](C)(C[C@@H](C)C(=O)C(C)C=O)OC.
What is the InChIKey of [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol?
The InChIKey is RFEIXJQOGWTVBJ-DDCNVXDPSA-N. The full InChI is InChI=1S/C21H38O7.C11H18FNO2.C2H6.CH4O/c1-13(17(23)15(3)11-22)9-20(5,28-8)10-14(2)18(24)16(4)19(25)21(6,26)12-27-7;1-4-5-6-13(3)10-7-9(2)14-11(8-10)15-12;2*1-2/h11,13-16,19,25-26H,9-10,12H2,1-8H3;1,9-11H,5-8H2,2-3H3;1-2H3;2H,1H3/t13-,14-,15?,16?,19?,20+,21-;;;/m1.../s1.
What are the key properties of [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol?
[4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol has a molecular weight of 679.91 g/mol, XLogP of 4.18, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[but-3-ynyl(methyl)amino]-6-methyloxan-2-yl] hypofluorite;(4R,6R,8R,12R)-11,12-dihydroxy-6,13-dimethoxy-2,4,6,8,10,12-hexamethyl-3,9-dioxotridecanal;ethane;methanol is sourced from PubChem (CID 143417644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).