ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate

C31H42O7 — CID 134953348

IUPACethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@@]54C[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C31H42O7/c1-7-36-27(34)19(3)10-8-9-18(2)26-22(32)15-21-20-11-12-23-28(4,5)37-24-16-25(33)38-31(23,24)17-30(20,35)14-13-29(21,26)6/h8-10,15,18,20,23-24,26,35H,7,11-14,16-17H2,1-6H3/b9-8+,19-10-/t18-,20+,23+,24-,26-,29+,30+,31-/m1/s1
InChIKeyGDSLUTSMIVHETB-BQETYLSQSA-N
MW526.67 g/mol
LogP4.62
Rot. Bonds5

About ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate

ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate (PubChem CID 134953348) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate
PubChem CID134953348
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Nameethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@@]54C[C@@]3(O)CC[C@@]21C
InChIInChI=1S/C31H42O7/c1-7-36-27(34)19(3)10-8-9-18(2)26-22(32)15-21-20-11-12-23-28(4,5)37-24-16-25(33)38-31(23,24)17-30(20,35)14-13-29(21,26)6/h8-10,15,18,20,23-24,26,35H,7,11-14,16-17H2,1-6H3/b9-8+,19-10-/t18-,20+,23+,24-,26-,29+,30+,31-/m1/s1
InChIKeyGDSLUTSMIVHETB-BQETYLSQSA-N
XLogP4.62
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate 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 ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate (CID 134953348) is ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate is CCOC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H]1C(=O)C=C2[C@@H]3CC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@@]54C[C@@]3(O)CC[C@@]21C.
What is the InChIKey of ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate?
The InChIKey is GDSLUTSMIVHETB-BQETYLSQSA-N. The full InChI is InChI=1S/C31H42O7/c1-7-36-27(34)19(3)10-8-9-18(2)26-22(32)15-21-20-11-12-23-28(4,5)37-24-16-25(33)38-31(23,24)17-30(20,35)14-13-29(21,26)6/h8-10,15,18,20,23-24,26,35H,7,11-14,16-17H2,1-6H3/b9-8+,19-10-/t18-,20+,23+,24-,26-,29+,30+,31-/m1/s1.
What are the key properties of ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate?
ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate has a molecular weight of 526.67 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate is sourced from PubChem (CID 134953348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).