methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate

C30H38O7 — CID 166874512

IUPACmethyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate
SMILESCCc1occc1C1CC2O[C@@H]3[C@@H]4OC(=O)[C@]5(C)CCC(=O)[C@](C)([C@@H](CCC(=O)OC)[C@]3(C)C2=C1C)[C@@H]45
InChIInChI=1S/C30H38O7/c1-7-18-16(11-13-35-18)17-14-19-23(15(17)2)30(5)20(8-9-22(32)34-6)29(4)21(31)10-12-28(3)25(29)24(26(30)36-19)37-27(28)33/h11,13,17,19-20,24-26H,7-10,12,14H2,1-6H3/t17?,19?,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyZZFLNLKKFSYIPF-NFBCCLNPSA-N
MW510.63 g/mol
LogP4.92
Rot. Bonds5

About methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate

methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate (PubChem CID 166874512) has the molecular formula C30H38O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate
PubChem CID166874512
Molecular FormulaC30H38O7
Molecular Weight510.63 g/mol
Exact Mass510.26
IUPAC Namemethyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate
SMILESCCc1occc1C1CC2O[C@@H]3[C@@H]4OC(=O)[C@]5(C)CCC(=O)[C@](C)([C@@H](CCC(=O)OC)[C@]3(C)C2=C1C)[C@@H]45
InChIInChI=1S/C30H38O7/c1-7-18-16(11-13-35-18)17-14-19-23(15(17)2)30(5)20(8-9-22(32)34-6)29(4)21(31)10-12-28(3)25(29)24(26(30)36-19)37-27(28)33/h11,13,17,19-20,24-26H,7-10,12,14H2,1-6H3/t17?,19?,20-,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyZZFLNLKKFSYIPF-NFBCCLNPSA-N
XLogP4.92
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate (CID 166874512) is methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate is CCc1occc1C1CC2O[C@@H]3[C@@H]4OC(=O)[C@]5(C)CCC(=O)[C@](C)([C@@H](CCC(=O)OC)[C@]3(C)C2=C1C)[C@@H]45.
What is the InChIKey of methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate?
The InChIKey is ZZFLNLKKFSYIPF-NFBCCLNPSA-N. The full InChI is InChI=1S/C30H38O7/c1-7-18-16(11-13-35-18)17-14-19-23(15(17)2)30(5)20(8-9-22(32)34-6)29(4)21(31)10-12-28(3)25(29)24(26(30)36-19)37-27(28)33/h11,13,17,19-20,24-26H,7-10,12,14H2,1-6H3/t17?,19?,20-,24-,25+,26-,28-,29+,30-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate?
methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate has a molecular weight of 510.63 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,9R,10S,11R,15R,18R)-6-(2-ethylfuran-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-10-yl]propanoate is sourced from PubChem (CID 166874512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).