(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol

C28H49NO5Si — CID 172961554

IUPAC(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
SMILESCC1(C)O[C@@H]2C3C(C(O)C[C@@]4(/C=N/O)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1
InChIInChI=1S/C28H49NO5Si/c1-25(2,3)35(7,8)34-20-13-12-17-21-22(19(30)15-28(17,20)16-29-31)27(6)14-10-9-11-18(27)23-24(21)33-26(4,5)32-23/h16-24,30-31H,9-15H2,1-8H3/b29-16+/t17?,18?,19?,20-,21?,22?,23+,24+,27-,28+/m0/s1
InChIKeyRILKBROFWSBYQA-GMXVVCMZSA-N
MW507.79 g/mol
LogP5.96
Rot. Bonds3

About (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol

(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol (PubChem CID 172961554) has the molecular formula C28H49NO5Si and a molecular weight of 507.79 g/mol. Its IUPAC name is (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol.

Molecular Properties

Compound Name(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
PubChem CID172961554
Molecular FormulaC28H49NO5Si
Molecular Weight507.79 g/mol
Exact Mass507.34
IUPAC Name(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
SMILESCC1(C)O[C@@H]2C3C(C(O)C[C@@]4(/C=N/O)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1
InChIInChI=1S/C28H49NO5Si/c1-25(2,3)35(7,8)34-20-13-12-17-21-22(19(30)15-28(17,20)16-29-31)27(6)14-10-9-11-18(27)23-24(21)33-26(4,5)32-23/h16-24,30-31H,9-15H2,1-8H3/b29-16+/t17?,18?,19?,20-,21?,22?,23+,24+,27-,28+/m0/s1
InChIKeyRILKBROFWSBYQA-GMXVVCMZSA-N
XLogP5.96
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol with MolForge

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Related Compounds

(12R,16S)-8,9,17-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol
CID 54455516
(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-4,4,12,15,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-one
CID 58710978
(12R,16S)-9,17-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-11-ol
CID 54266103
(2'S,3aS,4R,6R,6aR)-2'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopentane]-6-ol
CID 11573754
(2R,6R,8S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,8,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-7-en-9-one
CID 162122260
(2R,6R,9S,16S,17S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4,16-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-ol
CID 91426759
(1S,3aS,4S,6aS)-3a,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2,3,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 11326644
lithium;(2R,6R,11S,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,11,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-one;(2R,6R,12R,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-10-en-9-one;carbanide;copper(1+)
CID 161009095
(5S,8S,9R,10S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10319182
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
methyl (3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 11474353
methyl (3aS,4S,5R,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5-carboxylate
CID 59912939

Frequently Asked Questions

What is the IUPAC name of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?
The IUPAC name of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol (CID 172961554) is (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol.
What is the SMILES notation for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?
The canonical SMILES for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol is CC1(C)O[C@@H]2C3C(C(O)C[C@@]4(/C=N/O)C3CC[C@@H]4O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCCCC3[C@H]2O1.
What is the InChIKey of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?
The InChIKey is RILKBROFWSBYQA-GMXVVCMZSA-N. The full InChI is InChI=1S/C28H49NO5Si/c1-25(2,3)35(7,8)34-20-13-12-17-21-22(19(30)15-28(17,20)16-29-31)27(6)14-10-9-11-18(27)23-24(21)33-26(4,5)32-23/h16-24,30-31H,9-15H2,1-8H3/b29-16+/t17?,18?,19?,20-,21?,22?,23+,24+,27-,28+/m0/s1.
What are the key properties of (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol?
(2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol has a molecular weight of 507.79 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,12S,16S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-16-[(E)-hydroxyiminomethyl]-4,4,12-trimethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-14-ol is sourced from PubChem (CID 172961554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).