bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)

C87H162N6O12S2 — CID 159934393

About bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)

bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium) (PubChem CID 159934393) has the molecular formula C87H162N6O12S2 and a molecular weight of 1548.42 g/mol. Its IUPAC name is bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium).

Molecular Properties

• Compound Name: bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)
• PubChem CID: 159934393
• Molecular Formula: C87H162N6O12S2
• Molecular Weight: 1548.42 g/mol
• Exact Mass: 1547.17
• IUPAC Name: bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)
• SMILES: C.C/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-].C/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/2C27H44N2O6S.2C16H36N.CH4/c2*1-15(24(33)17(3)25(34)26(5,6)21(30)13-23(31)32)9-8-10-27(7)22(35-27)12-20(28)16(2)11-19-14-36-18(4)29-19;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h2*11,14-15,17,20-22,24,30,33H,8-10,12-13,28H2,1-7H3,(H,31,32);2*5-16H2,1-4H3;1H4/q;;2*+1;/p-2/b2*16-11+;;;/t2*15-,17+,20?,21-,22?,24-,27+;;;/m00.../s1
• InChIKey: ZZGBAOIEJILWHA-VKTWSVJBSA-L
• XLogP: 15.90
• TPSA: 298.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1548.42
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)?

The IUPAC name of bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium) (CID 159934393) is bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium).

What is the SMILES notation for bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)?

The canonical SMILES for bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium) is C.C/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-].C/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)?

The InChIKey is ZZGBAOIEJILWHA-VKTWSVJBSA-L. The full InChI is InChI=1S/2C27H44N2O6S.2C16H36N.CH4/c2*1-15(24(33)17(3)25(34)26(5,6)21(30)13-23(31)32)9-8-10-27(7)22(35-27)12-20(28)16(2)11-19-14-36-18(4)29-19;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h2*11,14-15,17,20-22,24,30,33H,8-10,12-13,28H2,1-7H3,(H,31,32);2*5-16H2,1-4H3;1H4/q;;2*+1;/p-2/b2*16-11+;;;/t2*15-,17+,20?,21-,22?,24-,27+;;;/m00.../s1.

What are the key properties of bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)?

bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium) has a molecular weight of 1548.42 g/mol, XLogP of 15.90, 54 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium) is sourced from PubChem (CID 159934393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).