4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane

C88H149NO21 — CID 163759067

About 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane (PubChem CID 163759067) has the molecular formula C88H149NO21 and a molecular weight of 1557.15 g/mol. Its IUPAC name is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane.

Molecular Properties

• Compound Name: 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane
• PubChem CID: 163759067
• Molecular Formula: C88H149NO21
• Molecular Weight: 1557.15 g/mol
• Exact Mass: 1556.06
• IUPAC Name: 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane
• SMILES: C.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/C3CC[C@@H](OC(=O)CCCOC(=O)CCC(=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/C87H145NO21.CH4/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-44-77(91)104-60-69(61-105-78(92)45-38-36-34-32-30-28-26-24-22-20-18-16-13-2)106-81(95)50-49-79(93)103-52-41-46-80(94)107-73-48-47-67(58-74(73)100-9)56-64(6)82-66(8)71(89)59-72(90)68(42-14-3)54-62(4)53-63(5)55-75(101-10)83-76(102-11)57-65(7)87(99,109-83)84(96)85(97)88-51-40-39-43-70(88)86(98)108-82;/h14,54,56,63,65-71,73-76,82-83,89,99H,3,12-13,15-53,55,57-61H2,1-2,4-11H3;1H4/b62-54+,64-56+;/t63-,65+,66+,67?,68+,70-,71-,73+,74+,75-,76-,82+,83+,87+;/m0./s1
• InChIKey: LWPHWBQRGBWPLW-NPCJVNQNSA-N
• XLogP: 16.89
• TPSA: 289.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 48
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.15
LogP ≤ 5	16.89
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'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane?

The IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane (CID 163759067) is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane.

What is the SMILES notation for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane?

The canonical SMILES for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane is C.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/C3CC[C@@H](OC(=O)CCCOC(=O)CCC(=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 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane?

The InChIKey is LWPHWBQRGBWPLW-NPCJVNQNSA-N. The full InChI is InChI=1S/C87H145NO21.CH4/c1-12-15-17-19-21-23-25-27-29-31-33-35-37-44-77(91)104-60-69(61-105-78(92)45-38-36-34-32-30-28-26-24-22-20-18-16-13-2)106-81(95)50-49-79(93)103-52-41-46-80(94)107-73-48-47-67(58-74(73)100-9)56-64(6)82-66(8)71(89)59-72(90)68(42-14-3)54-62(4)53-63(5)55-75(101-10)83-76(102-11)57-65(7)87(99,109-83)84(96)85(97)88-51-40-39-43-70(88)86(98)108-82;/h14,54,56,63,65-71,73-76,82-83,89,99H,3,12-13,15-53,55,57-61H2,1-2,4-11H3;1H4/b62-54+,64-56+;/t63-,65+,66+,67?,68+,70-,71-,73+,74+,75-,76-,82+,83+,87+;/m0./s1.

What are the key properties of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane?

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane has a molecular weight of 1557.15 g/mol, XLogP of 16.89, 48 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[(1R,2R)-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-4-oxobutyl] butanedioate;methane is sourced from PubChem (CID 163759067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).