(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione

C38H58O11Si — CID 134973555

IUPAC(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione
SMILESC=CC1OC(=O)CCC[C@@H]2C=C[C@@H]3[C@@H](OCOC)CCC[C@H]3[C@]2(C)C(=O)OC2=C(OC)[C@@]3(C[C@@H](C)[C@H](OCOCC[Si](C)(C)C)CC13)OC2=O
InChIInChI=1S/C38H58O11Si/c1-9-29-28-20-31(46-23-44-18-19-50(6,7)8)24(2)21-38(28)34(43-5)33(35(40)49-38)48-36(41)37(3)25(12-10-15-32(39)47-29)16-17-26-27(37)13-11-14-30(26)45-22-42-4/h9,16-17,24-31H,1,10-15,18-23H2,2-8H3/t24-,25-,26+,27-,28?,29?,30+,31-,37-,38+/m1/s1
InChIKeyJAZXRIHGHOTJDE-UTCWJFOUSA-N
MW718.96 g/mol
LogP6.31
Rot. Bonds11

About (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione

(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione (PubChem CID 134973555) has the molecular formula C38H58O11Si and a molecular weight of 718.96 g/mol. Its IUPAC name is (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione.

Molecular Properties

Compound Name(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione
PubChem CID134973555
Molecular FormulaC38H58O11Si
Molecular Weight718.96 g/mol
Exact Mass718.37
IUPAC Name(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione
SMILESC=CC1OC(=O)CCC[C@@H]2C=C[C@@H]3[C@@H](OCOC)CCC[C@H]3[C@]2(C)C(=O)OC2=C(OC)[C@@]3(C[C@@H](C)[C@H](OCOCC[Si](C)(C)C)CC13)OC2=O
InChIInChI=1S/C38H58O11Si/c1-9-29-28-20-31(46-23-44-18-19-50(6,7)8)24(2)21-38(28)34(43-5)33(35(40)49-38)48-36(41)37(3)25(12-10-15-32(39)47-29)16-17-26-27(37)13-11-14-30(26)45-22-42-4/h9,16-17,24-31H,1,10-15,18-23H2,2-8H3/t24-,25-,26+,27-,28?,29?,30+,31-,37-,38+/m1/s1
InChIKeyJAZXRIHGHOTJDE-UTCWJFOUSA-N
XLogP6.31
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.96
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione?
The IUPAC name of (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione (CID 134973555) is (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione.
What is the SMILES notation for (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione?
The canonical SMILES for (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione is C=CC1OC(=O)CCC[C@@H]2C=C[C@@H]3[C@@H](OCOC)CCC[C@H]3[C@]2(C)C(=O)OC2=C(OC)[C@@]3(C[C@@H](C)[C@H](OCOCC[Si](C)(C)C)CC13)OC2=O.
What is the InChIKey of (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione?
The InChIKey is JAZXRIHGHOTJDE-UTCWJFOUSA-N. The full InChI is InChI=1S/C38H58O11Si/c1-9-29-28-20-31(46-23-44-18-19-50(6,7)8)24(2)21-38(28)34(43-5)33(35(40)49-38)48-36(41)37(3)25(12-10-15-32(39)47-29)16-17-26-27(37)13-11-14-30(26)45-22-42-4/h9,16-17,24-31H,1,10-15,18-23H2,2-8H3/t24-,25-,26+,27-,28?,29?,30+,31-,37-,38+/m1/s1.
What are the key properties of (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione?
(1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione has a molecular weight of 718.96 g/mol, XLogP of 6.31, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,13R,16S,17S,21R,22R)-7-ethenyl-28-methoxy-17-(methoxymethoxy)-3,22-dimethyl-4-(2-trimethylsilylethoxymethoxy)-8,24,27-trioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-14,25(28)-diene-9,23,26-trione is sourced from PubChem (CID 134973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).