1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate

C98H159NO21 — CID 162423410

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate (PubChem CID 162423410) has the molecular formula C98H159NO21 and a molecular weight of 1687.34 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate
• PubChem CID: 162423410
• Molecular Formula: C98H159NO21
• Molecular Weight: 1687.34 g/mol
• Exact Mass: 1686.14
• IUPAC Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OC(=O)CC(C)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C98H159NO21/c1-17-20-22-24-26-28-30-32-34-36-38-40-42-48-86(102)114-65-77(66-115-87(103)49-43-41-39-37-35-33-31-29-27-25-23-21-18-2)116-88(104)58-70(7)59-89(105)118-83-56-69(6)54-71(8)91(83)97(12,13)64-90(106)117-81-51-50-75(62-82(81)111-14)60-72(9)92-74(11)79(100)63-80(101)76(46-19-3)55-67(4)53-68(5)57-84(112-15)93-85(113-16)61-73(10)98(110,120-93)94(107)95(108)99-52-45-44-47-78(99)96(109)119-92/h19,54-56,60,68,70,73-79,81-82,84-85,92-93,100,110H,3,17-18,20-53,57-59,61-66H2,1-2,4-16H3/b67-55+,72-60+/t68-,70?,73+,74+,75-,76+,78-,79-,81+,82+,84-,85-,92+,93+,98+/m0/s1
• InChIKey: QYWBXYPORYDJLT-UQUOUIMBSA-N
• XLogP: 19.46
• TPSA: 289.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 49
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.34
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate?

The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate (CID 162423410) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate.

What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate?

The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)CC(C)(C)c4c(C)cc(C)cc4OC(=O)CC(C)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate?

The InChIKey is QYWBXYPORYDJLT-UQUOUIMBSA-N. The full InChI is InChI=1S/C98H159NO21/c1-17-20-22-24-26-28-30-32-34-36-38-40-42-48-86(102)114-65-77(66-115-87(103)49-43-41-39-37-35-33-31-29-27-25-23-21-18-2)116-88(104)58-70(7)59-89(105)118-83-56-69(6)54-71(8)91(83)97(12,13)64-90(106)117-81-51-50-75(62-82(81)111-14)60-72(9)92-74(11)79(100)63-80(101)76(46-19-3)55-67(4)53-68(5)57-84(112-15)93-85(113-16)61-73(10)98(110,120-93)94(107)95(108)99-52-45-44-47-78(99)96(109)119-92/h19,54-56,60,68,70,73-79,81-82,84-85,92-93,100,110H,3,17-18,20-53,57-59,61-66H2,1-2,4-16H3/b67-55+,72-60+/t68-,70?,73+,74+,75-,76+,78-,79-,81+,82+,84-,85-,92+,93+,98+/m0/s1.

What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate?

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate has a molecular weight of 1687.34 g/mol, XLogP of 19.46, 49 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-[4-[(1R,2R,4R)-4-[(E)-2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl]oxy-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] 3-methylpentanedioate is sourced from PubChem (CID 162423410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).