[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate

C33H43N3O12 — CID 155810161

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCOCCOCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C33H43N3O12/c1-19-21-7-6-20(5-4-12-33(2)30(48-33)29(21)47-32(19)42)17-46-26(39)11-10-24(37)35-13-14-44-15-16-45-18-25(38)36-22-8-9-23(43-3)27(28(22)40)31(34)41/h5,8-9,21,29-30,40H,1,4,6-7,10-18H2,2-3H3,(H2,34,41)(H,35,37)(H,36,38)/b20-5+/t21-,29-,30-,33+/m0/s1
InChIKeyYQGAMHQILUPSOJ-LOSYUHNFSA-N
MW673.72 g/mol
LogP1.67
Rot. Bonds16

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 155810161) has the molecular formula C33H43N3O12 and a molecular weight of 673.72 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
PubChem CID155810161
Molecular FormulaC33H43N3O12
Molecular Weight673.72 g/mol
Exact Mass673.28
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCOCCOCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C33H43N3O12/c1-19-21-7-6-20(5-4-12-33(2)30(48-33)29(21)47-32(19)42)17-46-26(39)11-10-24(37)35-13-14-44-15-16-45-18-25(38)36-22-8-9-23(43-3)27(28(22)40)31(34)41/h5,8-9,21,29-30,40H,1,4,6-7,10-18H2,2-3H3,(H2,34,41)(H,35,37)(H,36,38)/b20-5+/t21-,29-,30-,33+/m0/s1
InChIKeyYQGAMHQILUPSOJ-LOSYUHNFSA-N
XLogP1.67
TPSA214.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 155810161) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCOCCOCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?
The InChIKey is YQGAMHQILUPSOJ-LOSYUHNFSA-N. The full InChI is InChI=1S/C33H43N3O12/c1-19-21-7-6-20(5-4-12-33(2)30(48-33)29(21)47-32(19)42)17-46-26(39)11-10-24(37)35-13-14-44-15-16-45-18-25(38)36-22-8-9-23(43-3)27(28(22)40)31(34)41/h5,8-9,21,29-30,40H,1,4,6-7,10-18H2,2-3H3,(H2,34,41)(H,35,37)(H,36,38)/b20-5+/t21-,29-,30-,33+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 673.72 g/mol, XLogP of 1.67, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 155810161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).