(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol

C66H90N4O17 — CID 158056206

About (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol

(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol (PubChem CID 158056206) has the molecular formula C66H90N4O17 and a molecular weight of 1211.46 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol
• PubChem CID: 158056206
• Molecular Formula: C66H90N4O17
• Molecular Weight: 1211.46 g/mol
• Exact Mass: 1210.63
• IUPAC Name: (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol
• SMILES: CO.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C=O)c2c(c1)OCO2.C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3cc4c(c(C(=O)O)c3)OCO4)c2)[C@@H]1C(O)NC[C@@H](C)[C@@H]1C[C@H](C)C1(C)C
• InChI: InChI=1S/C33H42N2O8.C32H44N2O8.CH4O/c1-17-24-11-22(33(24,3)4)12-25(17)34-32(39)29-28(18(2)38)27(15-37)43-35(29)13-19-7-6-8-23(30(19)40-5)20-9-21(14-36)31-26(10-20)41-16-42-31;1-17(24-9-18(2)32(24,4)5)13-33-30(37)28-27(19(3)36)26(15-35)42-34(28)14-20-7-6-8-21(10-20)22-11-23(31(38)39)29-25(12-22)40-16-41-29;1-2/h6-10,14,17-18,22,24-25,27-29,37-38H,11-13,15-16H2,1-5H3,(H,34,39);6-8,10-12,17-19,24,26-28,30,33,35-37H,9,13-16H2,1-5H3,(H,38,39);2H,1H3/t17-,18-,22+,24-,25-,27-,28+,29-;17-,18+,19+,24+,26+,27-,28+,30?;/m01./s1
• InChIKey: FKBVMRVATRMSFO-IMBSBXMWSA-N
• XLogP: 6.65
• TPSA: 287.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.46
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol?

The IUPAC name of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol (CID 158056206) is (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol.

What is the SMILES notation for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol?

The canonical SMILES for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol is CO.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C=O)c2c(c1)OCO2.C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(-c3cc4c(c(C(=O)O)c3)OCO4)c2)[C@@H]1C(O)NC[C@@H](C)[C@@H]1C[C@H](C)C1(C)C.

What is the InChIKey of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol?

The InChIKey is FKBVMRVATRMSFO-IMBSBXMWSA-N. The full InChI is InChI=1S/C33H42N2O8.C32H44N2O8.CH4O/c1-17-24-11-22(33(24,3)4)12-25(17)34-32(39)29-28(18(2)38)27(15-37)43-35(29)13-19-7-6-8-23(30(19)40-5)20-9-21(14-36)31-26(10-20)41-16-42-31;1-17(24-9-18(2)32(24,4)5)13-33-30(37)28-27(19(3)36)26(15-35)42-34(28)14-20-7-6-8-21(10-20)22-11-23(31(38)39)29-25(12-22)40-16-41-29;1-2/h6-10,14,17-18,22,24-25,27-29,37-38H,11-13,15-16H2,1-5H3,(H,34,39);6-8,10-12,17-19,24,26-28,30,33,35-37H,9,13-16H2,1-5H3,(H,38,39);2H,1H3/t17-,18-,22+,24-,25-,27-,28+,29-;17-,18+,19+,24+,26+,27-,28+,30?;/m01./s1.

What are the key properties of (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol?

(3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol has a molecular weight of 1211.46 g/mol, XLogP of 6.65, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-(7-formyl-1,3-benzodioxol-5-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;6-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[hydroxy-[[(2S)-2-[(1S,3S)-2,2,3-trimethylcyclobutyl]propyl]amino]methyl]-1,2-oxazolidin-2-yl]methyl]phenyl]-1,3-benzodioxole-4-carboxylic acid;methanol is sourced from PubChem (CID 158056206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).