[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate

About [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate

[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate (PubChem CID 25015191) has the molecular formula C50H76O8 and a molecular weight of 805.15 g/mol. Its IUPAC name is [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate.

Molecular Properties

Compound Name	[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate
PubChem CID	25015191
Molecular Formula	C50H76O8
Molecular Weight	805.15 g/mol
Exact Mass	804.55
IUPAC Name	[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate
SMILES	CCCCCCCCCCC/C=C/CCCCC(=O)OC1C[C@@]2(C)C(CC3O[C@@H](C4CCCCC4)O[C@]32C(=O)COC(=O)C(C)C)C2CCC3=CC(=O)C=C[C@]3(C)C12
InChI	InChI=1S/C50H76O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-44(53)56-41-33-49(5)40(39-28-27-37-31-38(51)29-30-48(37,4)45(39)41)32-43-50(49,42(52)34-55-46(54)35(2)3)58-47(57-43)36-24-21-20-22-25-36/h16-17,29-31,35-36,39-41,43,45,47H,6-15,18-28,32-34H2,1-5H3/b17-16+/t39?,40?,41?,43?,45?,47-,48+,49+,50-/m1/s1
InChIKey	BNUCVEYLZDPNEC-HEOGUEIFSA-N
XLogP	11.29
TPSA	105.20 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	21
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.15
LogP ≤ 5	11.29
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': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate?

The IUPAC name of [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate (CID 25015191) is [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate.

What is the SMILES notation for [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate?

The canonical SMILES for [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate is CCCCCCCCCCC/C=C/CCCCC(=O)OC1C[C@@]2(C)C(CC3O[C@@H](C4CCCCC4)O[C@]32C(=O)COC(=O)C(C)C)C2CCC3=CC(=O)C=C[C@]3(C)C12.

What is the InChIKey of [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate?

The InChIKey is BNUCVEYLZDPNEC-HEOGUEIFSA-N. The full InChI is InChI=1S/C50H76O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-44(53)56-41-33-49(5)40(39-28-27-37-31-38(51)29-30-48(37,4)45(39)41)32-43-50(49,42(52)34-55-46(54)35(2)3)58-47(57-43)36-24-21-20-22-25-36/h16-17,29-31,35-36,39-41,43,45,47H,6-15,18-28,32-34H2,1-5H3/b17-16+/t39?,40?,41?,43?,45?,47-,48+,49+,50-/m1/s1.

What are the key properties of [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate?

[(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate has a molecular weight of 805.15 g/mol, XLogP of 11.29, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8S,9S,13R)-6-cyclohexyl-9,13-dimethyl-8-[2-(2-methylpropanoyloxy)acetyl]-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-11-yl] (E)-octadec-6-enoate is sourced from PubChem (CID 25015191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).