(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C31H48N2O6Si — CID 123608976

IUPAC(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C
InChIInChI=1S/C31H48N2O6Si/c1-20-11-12-26(35)29(36)25(34)10-8-9-23-17-24(33-19-22-13-15-32-16-14-22)18-27(28(23)30(37)38-21(20)2)39-40(6,7)31(3,4)5/h17-18,20-22,32-33H,8-16,19H2,1-7H3/t20-,21+/m1/s1
InChIKeyBXYBQQAGLDGRJM-RTWAWAEBSA-N
MW572.82 g/mol
LogP5.49
Rot. Bonds5

About (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 123608976) has the molecular formula C31H48N2O6Si and a molecular weight of 572.82 g/mol. Its IUPAC name is (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID123608976
Molecular FormulaC31H48N2O6Si
Molecular Weight572.82 g/mol
Exact Mass572.33
IUPAC Name(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C
InChIInChI=1S/C31H48N2O6Si/c1-20-11-12-26(35)29(36)25(34)10-8-9-23-17-24(33-19-22-13-15-32-16-14-22)18-27(28(23)30(37)38-21(20)2)39-40(6,7)31(3,4)5/h17-18,20-22,32-33H,8-16,19H2,1-7H3/t20-,21+/m1/s1
InChIKeyBXYBQQAGLDGRJM-RTWAWAEBSA-N
XLogP5.49
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 123608976) is (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is C[C@@H]1CCC(=O)C(=O)C(=O)CCCc2cc(NCC3CCNCC3)cc(O[Si](C)(C)C(C)(C)C)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is BXYBQQAGLDGRJM-RTWAWAEBSA-N. The full InChI is InChI=1S/C31H48N2O6Si/c1-20-11-12-26(35)29(36)25(34)10-8-9-23-17-24(33-19-22-13-15-32-16-14-22)18-27(28(23)30(37)38-21(20)2)39-40(6,7)31(3,4)5/h17-18,20-22,32-33H,8-16,19H2,1-7H3/t20-,21+/m1/s1.
What are the key properties of (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 572.82 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-18-[tert-butyl(dimethyl)silyl]oxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 123608976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).