4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

C51H67N7O17 — CID 10328724

About 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide

4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (PubChem CID 10328724) has the molecular formula C51H67N7O17 and a molecular weight of 1050.13 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• PubChem CID: 10328724
• Molecular Formula: C51H67N7O17
• Molecular Weight: 1050.13 g/mol
• Exact Mass: 1049.46
• IUPAC Name: 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
• SMILES: CCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)[C@H]([C@@H](C)O)NC3=O)cc2)cc1
• InChI: InChI=1S/C51H67N7O17/c1-5-6-19-75-33-17-13-28(14-18-33)27-7-9-30(10-8-27)44(67)52-34-21-36(63)47(70)56-49(72)40-41(64)24(2)22-58(40)51(74)38(26(4)60)54-48(71)39(43(66)42(65)29-11-15-31(61)16-12-29)55-46(69)35-20-32(62)23-57(35)50(73)37(25(3)59)53-45(34)68/h7-18,24-26,32,34-43,47,59-66,70H,5-6,19-23H2,1-4H3,(H,52,67)(H,53,68)(H,54,71)(H,55,69)(H,56,72)/t24-,25+,26+,32+,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,47+/m0/s1
• InChIKey: MWMXNNOWPONFOO-DJLJKXFUSA-N
• XLogP: -2.98
• TPSA: 377.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.13
LogP ≤ 5	-2.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The IUPAC name of 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide (CID 10328724) is 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide.

What is the SMILES notation for 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The canonical SMILES for 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is CCCCOc1ccc(-c2ccc(C(=O)N[C@H]3C[C@@H](O)[C@@H](O)NC(=O)[C@@H]4[C@@H](O)[C@@H](C)CN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c4ccc(O)cc4)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 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

The InChIKey is MWMXNNOWPONFOO-DJLJKXFUSA-N. The full InChI is InChI=1S/C51H67N7O17/c1-5-6-19-75-33-17-13-28(14-18-33)27-7-9-30(10-8-27)44(67)52-34-21-36(63)47(70)56-49(72)40-41(64)24(2)22-58(40)51(74)38(26(4)60)54-48(71)39(43(66)42(65)29-11-15-31(61)16-12-29)55-46(69)35-20-32(62)23-57(35)50(73)37(25(3)59)53-45(34)68/h7-18,24-26,32,34-43,47,59-66,70H,5-6,19-23H2,1-4H3,(H,52,67)(H,53,68)(H,54,71)(H,55,69)(H,56,72)/t24-,25+,26+,32+,34-,35-,36+,37-,38-,39-,40-,41-,42-,43-,47+/m0/s1.

What are the key properties of 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide?

4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide has a molecular weight of 1050.13 g/mol, XLogP of -2.98, 12 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide is sourced from PubChem (CID 10328724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).