methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate

C26H38O8 — CID 122195851

IUPACmethyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
SMILESCCO[C@@H]1OC(OC)[C@]2(C(=O)OC)CCCC13[C@H]2CC[C@H]1[C@@H](C)C2=CC(=O)O[C@]2(OCC)C[C@@H]13
InChIInChI=1S/C26H38O8/c1-6-31-23-24-11-8-12-25(21(28)29-4,22(30-5)33-23)19(24)10-9-16-15(3)17-13-20(27)34-26(17,32-7-2)14-18(16)24/h13,15-16,18-19,22-23H,6-12,14H2,1-5H3/t15-,16+,18+,19-,22?,23-,24?,25-,26-/m1/s1
InChIKeyPEUMIJVFJCCQDO-LOHLFSPBSA-N
MW478.58 g/mol
LogP3.58
Rot. Bonds6

About methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate

methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate (PubChem CID 122195851) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
PubChem CID122195851
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Namemethyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate
SMILESCCO[C@@H]1OC(OC)[C@]2(C(=O)OC)CCCC13[C@H]2CC[C@H]1[C@@H](C)C2=CC(=O)O[C@]2(OCC)C[C@@H]13
InChIInChI=1S/C26H38O8/c1-6-31-23-24-11-8-12-25(21(28)29-4,22(30-5)33-23)19(24)10-9-16-15(3)17-13-20(27)34-26(17,32-7-2)14-18(16)24/h13,15-16,18-19,22-23H,6-12,14H2,1-5H3/t15-,16+,18+,19-,22?,23-,24?,25-,26-/m1/s1
InChIKeyPEUMIJVFJCCQDO-LOHLFSPBSA-N
XLogP3.58
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The IUPAC name of methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate (CID 122195851) is methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate.
What is the SMILES notation for methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The canonical SMILES for methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate is CCO[C@@H]1OC(OC)[C@]2(C(=O)OC)CCCC13[C@H]2CC[C@H]1[C@@H](C)C2=CC(=O)O[C@]2(OCC)C[C@@H]13.
What is the InChIKey of methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
The InChIKey is PEUMIJVFJCCQDO-LOHLFSPBSA-N. The full InChI is InChI=1S/C26H38O8/c1-6-31-23-24-11-8-12-25(21(28)29-4,22(30-5)33-23)19(24)10-9-16-15(3)17-13-20(27)34-26(17,32-7-2)14-18(16)24/h13,15-16,18-19,22-23H,6-12,14H2,1-5H3/t15-,16+,18+,19-,22?,23-,24?,25-,26-/m1/s1.
What are the key properties of methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate?
methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate has a molecular weight of 478.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R,9R,10S,13R,14S,17R)-4,17-diethoxy-15-methoxy-9-methyl-6-oxo-5,16-dioxapentacyclo[12.3.3.01,13.02,10.04,8]icos-7-ene-14-carboxylate is sourced from PubChem (CID 122195851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).