N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide

C45H53NO12S — CID 134937433

IUPACN-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]1NS(=O)(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C45H53NO12S/c1-44(2)55-37-35(54-43-41(39(37)56-44)57-45(3,4)58-43)29-52-40-38(51-27-32-21-13-7-14-22-32)36(50-26-31-19-11-6-12-20-31)34(28-49-25-30-17-9-5-10-18-30)53-42(40)46-59(47,48)33-23-15-8-16-24-33/h5-24,34-43,46H,25-29H2,1-4H3/t34-,35-,36-,37+,38+,39+,40-,41-,42+,43-/m1/s1
InChIKeyWACWTQHKCSPVGC-NYCBKULTSA-N
MW831.98 g/mol
LogP5.86
Rot. Bonds16

About N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide

N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide (PubChem CID 134937433) has the molecular formula C45H53NO12S and a molecular weight of 831.98 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide
PubChem CID134937433
Molecular FormulaC45H53NO12S
Molecular Weight831.98 g/mol
Exact Mass831.33
IUPAC NameN-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]1NS(=O)(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C45H53NO12S/c1-44(2)55-37-35(54-43-41(39(37)56-44)57-45(3,4)58-43)29-52-40-38(51-27-32-21-13-7-14-22-32)36(50-26-31-19-11-6-12-20-31)34(28-49-25-30-17-9-5-10-18-30)53-42(40)46-59(47,48)33-23-15-8-16-24-33/h5-24,34-43,46H,25-29H2,1-4H3/t34-,35-,36-,37+,38+,39+,40-,41-,42+,43-/m1/s1
InChIKeyWACWTQHKCSPVGC-NYCBKULTSA-N
XLogP5.86
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide (CID 134937433) is N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide is CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO[C@@H]1[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]1NS(=O)(=O)c1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide?
The InChIKey is WACWTQHKCSPVGC-NYCBKULTSA-N. The full InChI is InChI=1S/C45H53NO12S/c1-44(2)55-37-35(54-43-41(39(37)56-44)57-45(3,4)58-43)29-52-40-38(51-27-32-21-13-7-14-22-32)36(50-26-31-19-11-6-12-20-31)34(28-49-25-30-17-9-5-10-18-30)53-42(40)46-59(47,48)33-23-15-8-16-24-33/h5-24,34-43,46H,25-29H2,1-4H3/t34-,35-,36-,37+,38+,39+,40-,41-,42+,43-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide?
N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide has a molecular weight of 831.98 g/mol, XLogP of 5.86, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-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]methoxy]oxan-2-yl]benzenesulfonamide is sourced from PubChem (CID 134937433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).