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

C82H95N7O19 — CID 169445465

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

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate (PubChem CID 169445465) has the molecular formula C82H95N7O19 and a molecular weight of 1482.69 g/mol. Its IUPAC name is [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate
• PubChem CID: 169445465
• Molecular Formula: C82H95N7O19
• Molecular Weight: 1482.69 g/mol
• Exact Mass: 1481.67
• IUPAC Name: [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(OC(=O)c6ccc(-c7ccc(-c8ccc(OCCCCC)cc8)cc7)cc6)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C82H95N7O19/c1-6-8-10-40-106-61-34-28-55(29-35-61)51-16-12-49(13-17-51)53-20-24-58(25-21-53)74(97)83-64-43-66(93)77(100)87-79(102)70-71(94)46(3)44-89(70)81(104)68(48(5)91)85-78(101)69(86-76(99)65-42-60(92)45-88(65)80(103)67(47(4)90)84-75(64)98)73(96)72(95)57-32-38-63(39-33-57)108-82(105)59-26-22-54(23-27-59)50-14-18-52(19-15-50)56-30-36-62(37-31-56)107-41-11-9-7-2/h12-39,46-48,60,64-73,77,90-96,100H,6-11,40-45H2,1-5H3,(H,83,97)(H,84,98)(H,85,101)(H,86,99)(H,87,102)/t46-,47-,48+,60+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73-,77+/m0/s1
• InChIKey: MPSHANJOEAVDOD-LJRYDEIKSA-N
• XLogP: 5.49
• TPSA: 392.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1482.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate (CID 169445465) is [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate.

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

The canonical SMILES for [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(OC(=O)c6ccc(-c7ccc(-c8ccc(OCCCCC)cc8)cc7)cc6)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate?

The InChIKey is MPSHANJOEAVDOD-LJRYDEIKSA-N. The full InChI is InChI=1S/C82H95N7O19/c1-6-8-10-40-106-61-34-28-55(29-35-61)51-16-12-49(13-17-51)53-20-24-58(25-21-53)74(97)83-64-43-66(93)77(100)87-79(102)70-71(94)46(3)44-89(70)81(104)68(48(5)91)85-78(101)69(86-76(99)65-42-60(92)45-88(65)80(103)67(47(4)90)84-75(64)98)73(96)72(95)57-32-38-63(39-33-57)108-82(105)59-26-22-54(23-27-59)50-14-18-52(19-15-50)56-30-36-62(37-31-56)107-41-11-9-7-2/h12-39,46-48,60,64-73,77,90-96,100H,6-11,40-45H2,1-5H3,(H,83,97)(H,84,98)(H,85,101)(H,86,99)(H,87,102)/t46-,47-,48+,60+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73-,77+/m0/s1.

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

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate has a molecular weight of 1482.69 g/mol, XLogP of 5.49, 23 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate is sourced from PubChem (CID 169445465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).