(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one

C30H48O6Si — CID 11763194

IUPAC(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)=CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C30H48O6Si/c1-11-37(12-2,13-3)36-20-17-30-24(32-26(31)35-30)21-18(4)15-14-16-29(21,10)25-23(33-28(8,9)34-25)22(19(20)5)27(30,6)7/h15,20-21,23-25H,11-14,16-17H2,1-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1
InChIKeyCUQZKHHTKMXSDH-ZUTQBAPHSA-N
MW532.79 g/mol
LogP7.29
Rot. Bonds5

About (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one

(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one (PubChem CID 11763194) has the molecular formula C30H48O6Si and a molecular weight of 532.79 g/mol. Its IUPAC name is (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one.

Molecular Properties

Compound Name(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
PubChem CID11763194
Molecular FormulaC30H48O6Si
Molecular Weight532.79 g/mol
Exact Mass532.32
IUPAC Name(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)=CCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C30H48O6Si/c1-11-37(12-2,13-3)36-20-17-30-24(32-26(31)35-30)21-18(4)15-14-16-29(21,10)25-23(33-28(8,9)34-25)22(19(20)5)27(30,6)7/h15,20-21,23-25H,11-14,16-17H2,1-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1
InChIKeyCUQZKHHTKMXSDH-ZUTQBAPHSA-N
XLogP7.29
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one?
The IUPAC name of (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one (CID 11763194) is (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one.
What is the SMILES notation for (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one?
The canonical SMILES for (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2[C@@H]2C(C)=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)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one?
The InChIKey is CUQZKHHTKMXSDH-ZUTQBAPHSA-N. The full InChI is InChI=1S/C30H48O6Si/c1-11-37(12-2,13-3)36-20-17-30-24(32-26(31)35-30)21-18(4)15-14-16-29(21,10)25-23(33-28(8,9)34-25)22(19(20)5)27(30,6)7/h15,20-21,23-25H,11-14,16-17H2,1-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1.
What are the key properties of (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one?
(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one has a molecular weight of 532.79 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicosa-7,17-dien-3-one is sourced from PubChem (CID 11763194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).