(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol

C48H73N3O11Si2 — CID 11480062

IUPAC(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol
SMILESCC(C)[Si]1(C(C)C)O[C@H]2[C@H]3OC4(C[C@@H]5CC[C@@]4(C)C5(C)C)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C48H73N3O11Si2/c1-28(2)63(29(3)4)60-41-38(53)40(42-43(44(41)61-64(62-63,30(5)6)31(7)8)59-48(58-42)24-34-22-23-47(48,11)46(34,9)10)57-45-36(50-51-49)39(55-26-33-20-16-13-17-21-33)37(52)35(56-45)27-54-25-32-18-14-12-15-19-32/h12-21,28-31,34-45,52-53H,22-27H2,1-11H3/t34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+,47-,48?/m0/s1
InChIKeyLWOAXYUFLGWDFL-HJNKWBOTSA-N
MW924.29 g/mol
LogP8.96
Rot. Bonds14

About (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol

(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol (PubChem CID 11480062) has the molecular formula C48H73N3O11Si2 and a molecular weight of 924.29 g/mol. Its IUPAC name is (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol.

Molecular Properties

Compound Name(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol
PubChem CID11480062
Molecular FormulaC48H73N3O11Si2
Molecular Weight924.29 g/mol
Exact Mass923.48
IUPAC Name(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol
SMILESCC(C)[Si]1(C(C)C)O[C@H]2[C@H]3OC4(C[C@@H]5CC[C@@]4(C)C5(C)C)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C48H73N3O11Si2/c1-28(2)63(29(3)4)60-41-38(53)40(42-43(44(41)61-64(62-63,30(5)6)31(7)8)59-48(58-42)24-34-22-23-47(48,11)46(34,9)10)57-45-36(50-51-49)39(55-26-33-20-16-13-17-21-33)37(52)35(56-45)27-54-25-32-18-14-12-15-19-32/h12-21,28-31,34-45,52-53H,22-27H2,1-11H3/t34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+,47-,48?/m0/s1
InChIKeyLWOAXYUFLGWDFL-HJNKWBOTSA-N
XLogP8.96
TPSA172.29 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.29
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol with MolForge

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Related Compounds

(1'R,3aR,4S,4'R,5S,6R,7S,7aS)-6-[(2R,3R,4R,5S,6R)-3-azido-4-phenylmethoxy-5-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4,5,7-triol
CID 11498434
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(1'S,2R,3aS,4R,4'S,5S,6S,7R,7aR)-1',7',7'-trimethyl-5,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl]oxy-5-azido-2-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23251057
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3R,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 102322669
(1S,2R,3S,4S,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 10876698
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363
(3aS,4S,4aS,10aS,11R,11aR)-4-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5a,9a,11-trimethoxy-2,2-dimethyl-3a,4,4a,6,7,8,9,10a,11,11a-decahydro-[1,3]dioxolo[4,5-b]oxanthrene
CID 12016260
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
(1R,2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-octoxy-3,4,5-tris(phenylmethoxy)cyclohexan-1-ol
CID 101003836
(2R,3S,4R,5R,6S)-5-azido-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918421

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol?
The IUPAC name of (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol (CID 11480062) is (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol.
What is the SMILES notation for (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol?
The canonical SMILES for (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol is CC(C)[Si]1(C(C)C)O[C@H]2[C@H]3OC4(C[C@@H]5CC[C@@]4(C)C5(C)C)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@@H](O)[C@H](OCc4ccccc4)[C@H]3N=[N+]=[N-])[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol?
The InChIKey is LWOAXYUFLGWDFL-HJNKWBOTSA-N. The full InChI is InChI=1S/C48H73N3O11Si2/c1-28(2)63(29(3)4)60-41-38(53)40(42-43(44(41)61-64(62-63,30(5)6)31(7)8)59-48(58-42)24-34-22-23-47(48,11)46(34,9)10)57-45-36(50-51-49)39(55-26-33-20-16-13-17-21-33)37(52)35(56-45)27-54-25-32-18-14-12-15-19-32/h12-21,28-31,34-45,52-53H,22-27H2,1-11H3/t34-,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+,45+,47-,48?/m0/s1.
What are the key properties of (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol?
(1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol has a molecular weight of 924.29 g/mol, XLogP of 8.96, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S,2S,4'S,6S,7R,8R,9S)-7-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1',7',7'-trimethyl-11,11,13,13-tetra(propan-2-yl)spiro[3,5,10,12,14-pentaoxa-11,13-disilatricyclo[7.5.0.02,6]tetradecane-4,2'-bicyclo[2.2.1]heptane]-8-ol is sourced from PubChem (CID 11480062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).