[(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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate

C47H61NO12 — CID 160682963

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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)CCCCCCCCCNC(=O)/C=C/C(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C47H61NO12/c1-30-35-20-17-32(14-12-25-46(3)42(59-46)40(35)57-44(30)53)28-55-38(51)23-19-34(49)16-10-8-6-5-7-9-11-27-48-37(50)22-24-39(52)56-29-33-15-13-26-47(4)43(60-47)41-36(21-18-33)31(2)45(54)58-41/h14-15,19,22-24,35-36,40-43H,1-2,5-13,16-18,20-21,25-29H2,3-4H3,(H,48,50)/b23-19+,24-22+,32-14+,33-15+/t35-,36-,40-,41-,42-,43-,46+,47+/m0/s1
InChIKeyROJUUECOWBZMMX-LFCHRREISA-N
MW832.00 g/mol
LogP6.50
Rot. Bonds18

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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate

[(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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate (PubChem CID 160682963) has the molecular formula C47H61NO12 and a molecular weight of 832.00 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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate.

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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate
PubChem CID160682963
Molecular FormulaC47H61NO12
Molecular Weight832.00 g/mol
Exact Mass831.42
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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)CCCCCCCCCNC(=O)/C=C/C(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C47H61NO12/c1-30-35-20-17-32(14-12-25-46(3)42(59-46)40(35)57-44(30)53)28-55-38(51)23-19-34(49)16-10-8-6-5-7-9-11-27-48-37(50)22-24-39(52)56-29-33-15-13-26-47(4)43(60-47)41-36(21-18-33)31(2)45(54)58-41/h14-15,19,22-24,35-36,40-43H,1-2,5-13,16-18,20-21,25-29H2,3-4H3,(H,48,50)/b23-19+,24-22+,32-14+,33-15+/t35-,36-,40-,41-,42-,43-,46+,47+/m0/s1
InChIKeyROJUUECOWBZMMX-LFCHRREISA-N
XLogP6.50
TPSA176.43 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.00
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate 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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate?
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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate (CID 160682963) 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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate.
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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate?
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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/C(=O)CCCCCCCCCNC(=O)/C=C/C(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate?
The InChIKey is ROJUUECOWBZMMX-LFCHRREISA-N. The full InChI is InChI=1S/C47H61NO12/c1-30-35-20-17-32(14-12-25-46(3)42(59-46)40(35)57-44(30)53)28-55-38(51)23-19-34(49)16-10-8-6-5-7-9-11-27-48-37(50)22-24-39(52)56-29-33-15-13-26-47(4)43(60-47)41-36(21-18-33)31(2)45(54)58-41/h14-15,19,22-24,35-36,40-43H,1-2,5-13,16-18,20-21,25-29H2,3-4H3,(H,48,50)/b23-19+,24-22+,32-14+,33-15+/t35-,36-,40-,41-,42-,43-,46+,47+/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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate?
[(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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate has a molecular weight of 832.00 g/mol, XLogP of 6.50, 18 rotatable bonds, 1 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 (E)-13-[[(E)-4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxy]-4-oxobut-2-enoyl]amino]-4-oxotridec-2-enoate is sourced from PubChem (CID 160682963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).