(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C35H46N2O6 — CID 121390734

About (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 121390734) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

• Compound Name: (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
• PubChem CID: 121390734
• Molecular Formula: C35H46N2O6
• Molecular Weight: 590.76 g/mol
• Exact Mass: 590.34
• IUPAC Name: (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
• SMILES: C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/CCCCC/N=C/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
• InChI: InChI=1S/C35H46N2O6/c1-22-26-14-12-24(10-8-16-34(3)30(42-34)28(26)40-32(22)38)20-36-18-6-5-7-19-37-21-25-11-9-17-35(4)31(43-35)29-27(15-13-25)23(2)33(39)41-29/h10-11,20-21,26-31H,1-2,5-9,12-19H2,3-4H3/b24-10+,25-11+,36-20+,37-21+/t26-,27-,28-,29-,30-,31-,34+,35+/m0/s1
• InChIKey: AZQCFIVAJQBSJL-CIPRIHAGSA-N
• XLogP: 5.81
• TPSA: 102.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.76
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?

The IUPAC name of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 121390734) is (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

What is the SMILES notation for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?

The canonical SMILES for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/CCCCC/N=C/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-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?

The InChIKey is AZQCFIVAJQBSJL-CIPRIHAGSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-22-26-14-12-24(10-8-16-34(3)30(42-34)28(26)40-32(22)38)20-36-18-6-5-7-19-37-21-25-11-9-17-35(4)31(43-35)29-27(15-13-25)23(2)33(39)41-29/h10-11,20-21,26-31H,1-2,5-9,12-19H2,3-4H3/b24-10+,25-11+,36-20+,37-21+/t26-,27-,28-,29-,30-,31-,34+,35+/m0/s1.

What are the key properties of (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?

(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 590.76 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-[5-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylideneamino]pentyliminomethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 121390734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).