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

C30H48O6Si — CID 10918495

IUPAC(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESC=C1CCC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)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/h20-21,23-25H,4,11-17H2,1-3,5-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1
InChIKeyFNJIHMQXADTVIE-ZUTQBAPHSA-N
MW532.79 g/mol
LogP7.29
Rot. Bonds5

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

(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (PubChem CID 10918495) 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)-11,14,14,18,21,21-hexamethyl-7-methylidene-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,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
PubChem CID10918495
Molecular FormulaC30H48O6Si
Molecular Weight532.79 g/mol
Exact Mass532.32
IUPAC Name(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESC=C1CCC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)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/h20-21,23-25H,4,11-17H2,1-3,5-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1
InChIKeyFNJIHMQXADTVIE-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)-11,14,14,18,21,21-hexamethyl-7-methylidene-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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Related Compounds

tert-butyl-[[(4R,5S,8S)-4-[[(1S,2S,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3-methylidene-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]methyl]-6,6,10-trimethyl-1,3-dioxaspiro[4.5]dec-9-en-8-yl]oxy]-dimethylsilane
CID 134937058
(1S,5S,6S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
CID 166448492
[(1S,5S,6R,7R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (S)-trifluoromethanesulfinate
CID 10930324
[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate
CID 11093595
[(1S,5S,6R,7R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (R)-trifluoromethanesulfinate
CID 11114964
[(1S,5S,6R,11R,12R,16R,19S)-7,11,14,14,18,21,21-heptamethyl-3-oxo-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-7-yl] (S)-trifluoromethanesulfinate
CID 11735018
(4S,4'aS,5'R,8'aS)-5'-[tert-butyl(dimethyl)silyl]oxy-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10792190
(4S,4'aS,5'R,8'aS)-7'-[[tert-butyl(dimethyl)silyl]oxymethyl]-5'-hydroxy-4',4',8'a-trimethylspiro[1,3-dioxolane-4,8'-2,3,4a,5-tetrahydro-1H-naphthalene]-2-one
CID 10835413
(1S,5S,6R,7R,11R,12R,16R,19S)-7-hydroxy-7,11,14,14,18,21,21-heptamethyl-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
CID 10907758
(1S,5S,6R,7R,9R,12R,13R,17R,20S)-12,15,15,19,22,22-hexamethyl-20-triethylsilyloxy-7-trimethylsilyloxy-2,4,14,16-tetraoxahexacyclo[16.3.1.01,5.06,12.07,9.013,17]docos-18-en-3-one
CID 10963167
[(2R,6R,7R,11R,12R,13S,14S,16S)-11,14-dihydroxy-4,4,7,11,17,18,18-heptamethyl-16-triethylsilyloxy-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-13-yl] acetate
CID 10973802
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-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,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (CID 10918495) is (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-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,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-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,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one is C=C1CCC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)[C@@H](O[Si](CC)(CC)CC)C[C@]4(OC(=O)O[C@H]4[C@H]12)C3(C)C.
What is the InChIKey of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The InChIKey is FNJIHMQXADTVIE-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/h20-21,23-25H,4,11-17H2,1-3,5-10H3/t20-,21-,23+,24-,25-,29+,30+/m0/s1.
What are the key properties of (1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-19-triethylsilyloxy-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
(1S,5S,6R,11R,12R,16R,19S)-11,14,14,18,21,21-hexamethyl-7-methylidene-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 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)-11,14,14,18,21,21-hexamethyl-7-methylidene-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 10918495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).