N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide

C26H38N2O12S — CID 101195944

IUPACN-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide
SMILESCO[C@H]1O[C@H](CS(=O)(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C26H38N2O12S/c1-25(2)37-19-14(35-24-21(20(19)38-25)39-26(3,4)40-24)11-27-41(32,33)12-15-17(29)18(30)16(23(34-5)36-15)28-22(31)13-9-7-6-8-10-13/h6-10,14-21,23-24,27,29-30H,11-12H2,1-5H3,(H,28,31)/t14-,15-,16-,17-,18-,19+,20+,21-,23+,24-/m1/s1
InChIKeyMYLKGNUQMLFPRV-VZHFKDAVSA-N
MW602.66 g/mol
LogP-0.81
Rot. Bonds8

About N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide

N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide (PubChem CID 101195944) has the molecular formula C26H38N2O12S and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide
PubChem CID101195944
Molecular FormulaC26H38N2O12S
Molecular Weight602.66 g/mol
Exact Mass602.21
IUPAC NameN-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide
SMILESCO[C@H]1O[C@H](CS(=O)(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1
InChIInChI=1S/C26H38N2O12S/c1-25(2)37-19-14(35-24-21(20(19)38-25)39-26(3,4)40-24)11-27-41(32,33)12-15-17(29)18(30)16(23(34-5)36-15)28-22(31)13-9-7-6-8-10-13/h6-10,14-21,23-24,27,29-30H,11-12H2,1-5H3,(H,28,31)/t14-,15-,16-,17-,18-,19+,20+,21-,23+,24-/m1/s1
InChIKeyMYLKGNUQMLFPRV-VZHFKDAVSA-N
XLogP-0.81
TPSA180.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.66
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide with MolForge

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Related Compounds

N-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]benzamide
CID 131879476
N-[(2R,3R,4R,5R,6R)-5-benzamido-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]benzamide
CID 54063653
[(2R,3R,4R,5R,6R)-4,5-dibenzamido-3-hydroxy-6-methoxyoxan-2-yl]methyl methanesulfonate
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N-[2-[[(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]ethyl]benzamide
CID 18804201
[2-(aminomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 3455692
[(2S,3R,4R,5S,6S)-2-(azidomethyl)-5-benzamido-3-hydroxy-6-methoxyoxan-4-yl] methanesulfonate
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N-[(3R,4R,5S,6R)-6-[[(2-cyanophenyl)sulfonylamino]methyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]-3-phenylbenzamide
CID 67974602
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
N-[2-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]benzamide
CID 102009264
[(3S)-2-(azidomethyl)-5-benzamido-4,6-dimethoxyoxan-3-yl] methanesulfonate
CID 45050103
4-fluoro-N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]benzamide
CID 44514827

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide?
The IUPAC name of N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide (CID 101195944) is N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide is CO[C@H]1O[C@H](CS(=O)(=O)NC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@H]32)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide?
The InChIKey is MYLKGNUQMLFPRV-VZHFKDAVSA-N. The full InChI is InChI=1S/C26H38N2O12S/c1-25(2)37-19-14(35-24-21(20(19)38-25)39-26(3,4)40-24)11-27-41(32,33)12-15-17(29)18(30)16(23(34-5)36-15)28-22(31)13-9-7-6-8-10-13/h6-10,14-21,23-24,27,29-30H,11-12H2,1-5H3,(H,28,31)/t14-,15-,16-,17-,18-,19+,20+,21-,23+,24-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide?
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide has a molecular weight of 602.66 g/mol, XLogP of -0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylsulfamoylmethyl]oxan-3-yl]benzamide is sourced from PubChem (CID 101195944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).