(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione

C29H46O7Si — CID 11734197

IUPAC(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(=O)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H46O7Si/c1-10-37(11-2,12-3)36-19-16-29-23(32-25(31)35-29)21-18(30)14-13-15-28(21,9)24-22(33-27(7,8)34-24)20(17(19)4)26(29,5)6/h19,21-24H,10-16H2,1-9H3/t19-,21-,22+,23-,24-,28+,29+/m0/s1
InChIKeyANPKICXEFWISDY-ZAEXJDIXSA-N
MW534.77 g/mol
LogP6.31
Rot. Bonds5

About (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione

(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione (PubChem CID 11734197) has the molecular formula C29H46O7Si and a molecular weight of 534.77 g/mol. Its IUPAC name is (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione.

Molecular Properties

Compound Name(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione
PubChem CID11734197
Molecular FormulaC29H46O7Si
Molecular Weight534.77 g/mol
Exact Mass534.30
IUPAC Name(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(=O)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H46O7Si/c1-10-37(11-2,12-3)36-19-16-29-23(32-25(31)35-29)21-18(30)14-13-15-28(21,9)24-22(33-27(7,8)34-24)20(17(19)4)26(29,5)6/h19,21-24H,10-16H2,1-9H3/t19-,21-,22+,23-,24-,28+,29+/m0/s1
InChIKeyANPKICXEFWISDY-ZAEXJDIXSA-N
XLogP6.31
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione?
The IUPAC name of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione (CID 11734197) is (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione.
What is the SMILES notation for (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione?
The canonical SMILES for (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(=O)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C.
What is the InChIKey of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione?
The InChIKey is ANPKICXEFWISDY-ZAEXJDIXSA-N. The full InChI is InChI=1S/C29H46O7Si/c1-10-37(11-2,12-3)36-19-16-29-23(32-25(31)35-29)21-18(30)14-13-15-28(21,9)24-22(33-27(7,8)34-24)20(17(19)4)26(29,5)6/h19,21-24H,10-16H2,1-9H3/t19-,21-,22+,23-,24-,28+,29+/m0/s1.
What are the key properties of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione?
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione has a molecular weight of 534.77 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-ene-3,7-dione is sourced from PubChem (CID 11734197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).