N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C72H86N7O19P — CID 102121213

About N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 102121213) has the molecular formula C72H86N7O19P and a molecular weight of 1384.48 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 102121213
• Molecular Formula: C72H86N7O19P
• Molecular Weight: 1384.48 g/mol
• Exact Mass: 1383.57
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• 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(P(=O)(OCc6ccccc6)OCc6ccccc6)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/C72H86N7O19P/c1-5-6-13-34-96-53-30-26-49(27-31-53)47-20-18-46(19-21-47)48-22-24-51(25-23-48)65(87)73-55-36-57(83)68(90)77-70(92)61-62(84)41(2)37-79(61)72(94)59(43(4)81)75-69(91)60(76-67(89)56-35-52(82)38-78(56)71(93)58(42(3)80)74-66(55)88)64(86)63(85)50-28-32-54(33-29-50)99(95,97-39-44-14-9-7-10-15-44)98-40-45-16-11-8-12-17-45/h7-12,14-33,41-43,52,55-64,68,80-86,90H,5-6,13,34-40H2,1-4H3,(H,73,87)(H,74,88)(H,75,91)(H,76,89)(H,77,92)/t41-,42+,43+,52+,55+,56-,57+,58-,59-,60-,61-,62-,63-,64-,68+/m0/s1
• InChIKey: LWRBGKWHTAKCCP-XXKAWZTFSA-N
• XLogP: 2.62
• TPSA: 392.72 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.48
LogP ≤ 5	2.62
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 102121213) is N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide 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(P(=O)(OCc6ccccc6)OCc6ccccc6)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 N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is LWRBGKWHTAKCCP-XXKAWZTFSA-N. The full InChI is InChI=1S/C72H86N7O19P/c1-5-6-13-34-96-53-30-26-49(27-31-53)47-20-18-46(19-21-47)48-22-24-51(25-23-48)65(87)73-55-36-57(83)68(90)77-70(92)61-62(84)41(2)37-79(61)72(94)59(43(4)81)75-69(91)60(76-67(89)56-35-52(82)38-78(56)71(93)58(42(3)80)74-66(55)88)64(86)63(85)50-28-32-54(33-29-50)99(95,97-39-44-14-9-7-10-15-44)98-40-45-16-11-8-12-17-45/h7-12,14-33,41-43,52,55-64,68,80-86,90H,5-6,13,34-40H2,1-4H3,(H,73,87)(H,74,88)(H,75,91)(H,76,89)(H,77,92)/t41-,42+,43+,52+,55+,56-,57+,58-,59-,60-,61-,62-,63-,64-,68+/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1384.48 g/mol, XLogP of 2.62, 21 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-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]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 102121213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).