(1S,5S,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]henicosa-6,17-dien-3-one

C29H46O6Si — CID 11071390

IUPAC(1S,5S,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]henicosa-6,17-dien-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H46O6Si/c1-10-36(11-2,12-3)35-20-17-29-23(31-25(30)34-29)19-15-13-14-16-28(19,9)24-22(32-27(7,8)33-24)21(18(20)4)26(29,5)6/h15,20,22-24H,10-14,16-17H2,1-9H3/t20-,22+,23-,24-,28+,29+/m0/s1
InChIKeyOXGSLECERHTOBT-SOZQJQGRSA-N
MW518.77 g/mol
LogP7.05
Rot. Bonds5

About (1S,5S,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]henicosa-6,17-dien-3-one

(1S,5S,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]henicosa-6,17-dien-3-one (PubChem CID 11071390) has the molecular formula C29H46O6Si and a molecular weight of 518.77 g/mol. Its IUPAC name is (1S,5S,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]henicosa-6,17-dien-3-one.

Molecular Properties

Compound Name(1S,5S,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]henicosa-6,17-dien-3-one
PubChem CID11071390
Molecular FormulaC29H46O6Si
Molecular Weight518.77 g/mol
Exact Mass518.31
IUPAC Name(1S,5S,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]henicosa-6,17-dien-3-one
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C
InChIInChI=1S/C29H46O6Si/c1-10-36(11-2,12-3)35-20-17-29-23(31-25(30)34-29)19-15-13-14-16-28(19,9)24-22(32-27(7,8)33-24)21(18(20)4)26(29,5)6/h15,20,22-24H,10-14,16-17H2,1-9H3/t20-,22+,23-,24-,28+,29+/m0/s1
InChIKeyOXGSLECERHTOBT-SOZQJQGRSA-N
XLogP7.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.77
LogP ≤ 57.05
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,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]henicosa-6,17-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,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]henicosa-6,17-dien-3-one?
The IUPAC name of (1S,5S,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]henicosa-6,17-dien-3-one (CID 11071390) is (1S,5S,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]henicosa-6,17-dien-3-one.
What is the SMILES notation for (1S,5S,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]henicosa-6,17-dien-3-one?
The canonical SMILES for (1S,5S,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]henicosa-6,17-dien-3-one is CC[Si](CC)(CC)O[C@H]1C[C@@]23OC(=O)O[C@H]2C2=CCCC[C@@]2(C)[C@H]2OC(C)(C)O[C@@H]2C(=C1C)C3(C)C.
What is the InChIKey of (1S,5S,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]henicosa-6,17-dien-3-one?
The InChIKey is OXGSLECERHTOBT-SOZQJQGRSA-N. The full InChI is InChI=1S/C29H46O6Si/c1-10-36(11-2,12-3)35-20-17-29-23(31-25(30)34-29)19-15-13-14-16-28(19,9)24-22(32-27(7,8)33-24)21(18(20)4)26(29,5)6/h15,20,22-24H,10-14,16-17H2,1-9H3/t20-,22+,23-,24-,28+,29+/m0/s1.
What are the key properties of (1S,5S,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]henicosa-6,17-dien-3-one?
(1S,5S,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]henicosa-6,17-dien-3-one has a molecular weight of 518.77 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,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]henicosa-6,17-dien-3-one is sourced from PubChem (CID 11071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).