(E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide

C57H78N8O21S — CID 157468548

About (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide

(E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide (PubChem CID 157468548) has the molecular formula C57H78N8O21S and a molecular weight of 1243.35 g/mol. Its IUPAC name is (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide
• PubChem CID: 157468548
• Molecular Formula: C57H78N8O21S
• Molecular Weight: 1243.35 g/mol
• Exact Mass: 1242.50
• IUPAC Name: (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide
• SMILES: CCCCOc1ccc(-c2ccc(/C=C/C(=O)N[C@H]3C[C@@H](O)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc4ccc(O)c(OSOOO)c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1
• InChI: InChI=1S/C57H78N8O21S/c1-4-5-20-83-39-14-12-35(13-15-39)34-10-6-32(7-11-34)9-17-46(74)60-40-23-37(69)25-59-55(79)50-51(75)30(2)26-65(50)57(81)49(43(72)18-19-58-36(28-66)29-67)63-54(78)48(44(73)21-33-8-16-42(71)45(22-33)84-87-86-85-82)62-53(77)41-24-38(70)27-64(41)56(80)47(31(3)68)61-52(40)76/h6-17,22,30-31,36-38,40-41,43-44,47-51,58,66-73,75,82H,4-5,18-21,23-29H2,1-3H3,(H,59,79)(H,60,74)(H,61,76)(H,62,77)(H,63,78)/b17-9+/t30-,31+,37+,38+,40-,41-,43+,44+,47-,48-,49-,50-,51-/m0/s1
• InChIKey: BUTIJOPMQCWLGC-WTQSIGRSSA-N
• XLogP: -2.72
• TPSA: 437.37 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.35
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide (CID 157468548) is (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide is CCCCOc1ccc(-c2ccc(/C=C/C(=O)N[C@H]3C[C@@H](O)CNC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@H](O)CCNC(CO)CO)NC(=O)[C@H]([C@H](O)Cc4ccc(O)c(OSOOO)c4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1.

What is the InChIKey of (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide?

The InChIKey is BUTIJOPMQCWLGC-WTQSIGRSSA-N. The full InChI is InChI=1S/C57H78N8O21S/c1-4-5-20-83-39-14-12-35(13-15-39)34-10-6-32(7-11-34)9-17-46(74)60-40-23-37(69)25-59-55(79)50-51(75)30(2)26-65(50)57(81)49(43(72)18-19-58-36(28-66)29-67)63-54(78)48(44(73)21-33-8-16-42(71)45(22-33)84-87-86-85-82)62-53(77)41-24-38(70)27-64(41)56(80)47(31(3)68)61-52(40)76/h6-17,22,30-31,36-38,40-41,43-44,47-51,58,66-73,75,82H,4-5,18-21,23-29H2,1-3H3,(H,59,79)(H,60,74)(H,61,76)(H,62,77)(H,63,78)/b17-9+/t30-,31+,37+,38+,40-,41-,43+,44+,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide?

(E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide has a molecular weight of 1243.35 g/mol, XLogP of -2.72, 23 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(4-butoxyphenyl)phenyl]-N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-[4-hydroxy-3-(trioxidanylsulfanyloxy)phenyl]ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]prop-2-enamide is sourced from PubChem (CID 157468548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).