(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one

C29H48O7Si — CID 11006025

IUPAC(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@H](O)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H48O7Si/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/h18-19,21-24,30H,10-16H2,1-9H3/t18-,19+,21+,22-,23+,24+,28-,29-/m1/s1
InChIKeyKSIXMJJLACJCIS-NEGVUEMNSA-N
MW536.78 g/mol
LogP6.10
Rot. Bonds5

About (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one

(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one (PubChem CID 11006025) has the molecular formula C29H48O7Si and a molecular weight of 536.78 g/mol. Its IUPAC name is (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one.

Molecular Properties

Compound Name(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one
PubChem CID11006025
Molecular FormulaC29H48O7Si
Molecular Weight536.78 g/mol
Exact Mass536.32
IUPAC Name(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@H](O)CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H48O7Si/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/h18-19,21-24,30H,10-16H2,1-9H3/t18-,19+,21+,22-,23+,24+,28-,29-/m1/s1
InChIKeyKSIXMJJLACJCIS-NEGVUEMNSA-N
XLogP6.10
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 56.10
H-Bond Donors ≤ 51
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,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one?
The IUPAC name of (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one (CID 11006025) is (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one.
What is the SMILES notation for (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one?
The canonical SMILES for (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2[C@H](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,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one?
The InChIKey is KSIXMJJLACJCIS-NEGVUEMNSA-N. The full InChI is InChI=1S/C29H48O7Si/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/h18-19,21-24,30H,10-16H2,1-9H3/t18-,19+,21+,22-,23+,24+,28-,29-/m1/s1.
What are the key properties of (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one?
(1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one has a molecular weight of 536.78 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R,11R,12R,16R,19S)-7-hydroxy-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-en-3-one is sourced from PubChem (CID 11006025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).