[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate

C35H43NO9S — CID 53355099

IUPAC[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H43NO9S/c1-23-16-18-26(19-17-23)46(38,39)40-22-27(37)28(36(20-24-12-8-6-9-13-24)21-25-14-10-7-11-15-25)29-30-31(43-34(2,3)42-30)32-33(41-29)45-35(4,5)44-32/h6-19,27-33,37H,20-22H2,1-5H3/t27-,28-,29-,30+,31+,32-,33-/m1/s1
InChIKeyLLQSTEYALIWUKE-JDHHWROESA-N
MW653.79 g/mol
LogP4.53
Rot. Bonds11

About [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate

[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 53355099) has the molecular formula C35H43NO9S and a molecular weight of 653.79 g/mol. Its IUPAC name is [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate
PubChem CID53355099
Molecular FormulaC35H43NO9S
Molecular Weight653.79 g/mol
Exact Mass653.27
IUPAC Name[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H43NO9S/c1-23-16-18-26(19-17-23)46(38,39)40-22-27(37)28(36(20-24-12-8-6-9-13-24)21-25-14-10-7-11-15-25)29-30-31(43-34(2,3)42-30)32-33(41-29)45-35(4,5)44-32/h6-19,27-33,37H,20-22H2,1-5H3/t27-,28-,29-,30+,31+,32-,33-/m1/s1
InChIKeyLLQSTEYALIWUKE-JDHHWROESA-N
XLogP4.53
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate (CID 53355099) is [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is LLQSTEYALIWUKE-JDHHWROESA-N. The full InChI is InChI=1S/C35H43NO9S/c1-23-16-18-26(19-17-23)46(38,39)40-22-27(37)28(36(20-24-12-8-6-9-13-24)21-25-14-10-7-11-15-25)29-30-31(43-34(2,3)42-30)32-33(41-29)45-35(4,5)44-32/h6-19,27-33,37H,20-22H2,1-5H3/t27-,28-,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate?
[(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 653.79 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dibenzylamino)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 53355099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).