(1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione

C32H50O6Si — CID 140815344

About (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione

(1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione (PubChem CID 140815344) has the molecular formula C32H50O6Si and a molecular weight of 558.83 g/mol. Its IUPAC name is (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione.

Molecular Properties

• Compound Name: (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
• PubChem CID: 140815344
• Molecular Formula: C32H50O6Si
• Molecular Weight: 558.83 g/mol
• Exact Mass: 558.34
• IUPAC Name: (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione
• SMILES: C=CC[C@@H]1C(C)C(=O)[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)[C@]42O[C@H]31
• InChI: InChI=1S/C32H50O6Si/c1-12-13-23-20(4)27(33)26-24-15-14-22-17-25(35-9)30(34)36-28(21(5)38-39(10,11)31(6,7)8)18(2)16-19(3)32(22,26)37-29(23)24/h12,14-16,18,20-26,28-29H,1,13,17H2,2-11H3/b19-16-/t18-,20?,21-,22-,23-,24-,25+,26+,28+,29+,32+/m1/s1
• InChIKey: HZIDZQYWSCMGBJ-QTYROEDASA-N
• XLogP: 6.28
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione?

The IUPAC name of (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione (CID 140815344) is (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione.

What is the SMILES notation for (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione?

The canonical SMILES for (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione is C=CC[C@@H]1C(C)C(=O)[C@@H]2[C@H]3C=C[C@@H]4C[C@H](OC)C(=O)O[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(/C)[C@]42O[C@H]31.

What is the InChIKey of (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione?

The InChIKey is HZIDZQYWSCMGBJ-QTYROEDASA-N. The full InChI is InChI=1S/C32H50O6Si/c1-12-13-23-20(4)27(33)26-24-15-14-22-17-25(35-9)30(34)36-28(21(5)38-39(10,11)31(6,7)8)18(2)16-19(3)32(22,26)37-29(23)24/h12,14-16,18,20-26,28-29H,1,13,17H2,2-11H3/b19-16-/t18-,20?,21-,22-,23-,24-,25+,26+,28+,29+,32+/m1/s1.

What are the key properties of (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione?

(1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione has a molecular weight of 558.83 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,4R,7R,8R,11S,13S,16S,17R,18Z)-16-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-13-methoxy-5,17,19-trimethyl-4-prop-2-enyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-diene-6,14-dione is sourced from PubChem (CID 140815344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).