[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol

C43H56O9Si — CID 56965145

IUPAC[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@]3(C)O[C@H]4[C@@H](O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)O[C@@]34C[C@@H]1[C@@]24CO
InChIInChI=1S/C43H56O9Si/c1-40(2,3)53(5,6)52-33-22-35-42(28-44)32(33)23-43(42)41(4,49-35)50-38-37(47-26-31-20-14-9-15-21-31)36(46-25-30-18-12-8-13-19-30)34(48-39(38)51-43)27-45-24-29-16-10-7-11-17-29/h7-21,32-39,44H,22-28H2,1-6H3/t32-,33+,34+,35+,36+,37-,38+,39-,41+,42-,43-/m0/s1
InChIKeyYYACWGMDKHGCKJ-HNJXOKEJSA-N
MW745.00 g/mol
LogP7.16
Rot. Bonds13

About [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol

[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol (PubChem CID 56965145) has the molecular formula C43H56O9Si and a molecular weight of 745.00 g/mol. Its IUPAC name is [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol.

Molecular Properties

Compound Name[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol
PubChem CID56965145
Molecular FormulaC43H56O9Si
Molecular Weight745.00 g/mol
Exact Mass744.37
IUPAC Name[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@]3(C)O[C@H]4[C@@H](O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)O[C@@]34C[C@@H]1[C@@]24CO
InChIInChI=1S/C43H56O9Si/c1-40(2,3)53(5,6)52-33-22-35-42(28-44)32(33)23-43(42)41(4,49-35)50-38-37(47-26-31-20-14-9-15-21-31)36(46-25-30-18-12-8-13-19-30)34(48-39(38)51-43)27-45-24-29-16-10-7-11-17-29/h7-21,32-39,44H,22-28H2,1-6H3/t32-,33+,34+,35+,36+,37-,38+,39-,41+,42-,43-/m0/s1
InChIKeyYYACWGMDKHGCKJ-HNJXOKEJSA-N
XLogP7.16
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.00
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate
CID 139257708
2-[(1R,3S,5R,6S,8R,10S,12R,13S)-5-[tert-butyl(dimethyl)silyl]oxy-8,10-dimethyl-13-phenylmethoxy-12-(phenylmethoxymethyl)-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]acetic acid
CID 16720254
(3aR,5R,6S,7S,7aR)-2-methoxy-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 11092391
(2R,3R,4S,4aS,6R,7S,8aS)-6-[(4S,5R)-5-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-7-ol
CID 102325488
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(2R,4S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 71166590
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(1S,2R,3R,4R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclohexane-1,2-diol
CID 53473858
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 171122175
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol?
The IUPAC name of [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol (CID 56965145) is [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol.
What is the SMILES notation for [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol?
The canonical SMILES for [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2O[C@]3(C)O[C@H]4[C@@H](O[C@H](COCc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4OCc4ccccc4)O[C@@]34C[C@@H]1[C@@]24CO.
What is the InChIKey of [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol?
The InChIKey is YYACWGMDKHGCKJ-HNJXOKEJSA-N. The full InChI is InChI=1S/C43H56O9Si/c1-40(2,3)53(5,6)52-33-22-35-42(28-44)32(33)23-43(42)41(4,49-35)50-38-37(47-26-31-20-14-9-15-21-31)36(46-25-30-18-12-8-13-19-30)34(48-39(38)51-43)27-45-24-29-16-10-7-11-17-29/h7-21,32-39,44H,22-28H2,1-6H3/t32-,33+,34+,35+,36+,37-,38+,39-,41+,42-,43-/m0/s1.
What are the key properties of [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol?
[(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol has a molecular weight of 745.00 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6R,7S,8R,10R,12R,14R,15R,17R)-14-[tert-butyl(dimethyl)silyl]oxy-10-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methanol is sourced from PubChem (CID 56965145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).