[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate

C58H74N7O20P — CID 10011615

About [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate (PubChem CID 10011615) has the molecular formula C58H74N7O20P and a molecular weight of 1220.23 g/mol. Its IUPAC name is [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate
• PubChem CID: 10011615
• Molecular Formula: C58H74N7O20P
• Molecular Weight: 1220.23 g/mol
• Exact Mass: 1219.47
• IUPAC Name: [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate
• 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(OP(=O)(O)O)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/C58H74N7O20P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85-86(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83)/t29-,30+,31+,38+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
• InChIKey: ZBUNLUHCHBCMOF-SCGPQTSXSA-N
• XLogP: -1.16
• TPSA: 423.95 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.23
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate?

The IUPAC name of [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate (CID 10011615) is [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate.

What is the SMILES notation for [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate?

The canonical SMILES for [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate 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(OP(=O)(O)O)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,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate?

The InChIKey is ZBUNLUHCHBCMOF-SCGPQTSXSA-N. The full InChI is InChI=1S/C58H74N7O20P/c1-5-6-7-24-84-39-20-16-35(17-21-39)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(73)59-41-26-43(69)54(76)63-56(78)47-48(70)29(2)27-65(47)58(80)45(31(4)67)61-55(77)46(50(72)49(71)36-18-22-40(23-19-36)85-86(81,82)83)62-53(75)42-25-38(68)28-64(42)57(79)44(30(3)66)60-52(41)74/h8-23,29-31,38,41-50,54,66-72,76H,5-7,24-28H2,1-4H3,(H,59,73)(H,60,74)(H,61,77)(H,62,75)(H,63,78)(H2,81,82,83)/t29-,30+,31+,38+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1.

What are the key properties of [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate?

[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate has a molecular weight of 1220.23 g/mol, XLogP of -1.16, 16 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(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] dihydrogen phosphate is sourced from PubChem (CID 10011615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).