12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate

C104H171NO21 — CID 167367306

About 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate

12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate (PubChem CID 167367306) has the molecular formula C104H171NO21 and a molecular weight of 1771.50 g/mol. Its IUPAC name is 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate.

Molecular Properties

• Compound Name: 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate
• PubChem CID: 167367306
• Molecular Formula: C104H171NO21
• Molecular Weight: 1771.50 g/mol
• Exact Mass: 1770.23
• IUPAC Name: 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate
• 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](O)[C@H](OC)C3)[C@H](C)[C@@H](OC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(=O)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C104H171NO21/c1-16-19-21-23-25-27-29-31-33-35-39-43-47-55-92(108)120-72-83(73-121-93(109)56-48-44-40-36-34-32-30-28-26-24-22-20-17-2)122-94(110)57-49-45-41-37-38-42-46-50-58-95(111)124-89-65-76(6)63-77(7)97(89)103(11,12)71-96(112)123-87-70-86(107)82(53-18-3)64-74(4)62-75(5)66-90(118-14)99-91(119-15)68-79(9)104(116,126-99)100(113)101(114)105-61-52-51-54-84(105)102(115)125-98(80(87)10)78(8)67-81-59-60-85(106)88(69-81)117-13/h18,63-65,67,75,79-85,87-88,90-91,98-99,106,116H,3,16-17,19-62,66,68-73H2,1-2,4-15H3/b74-64+,78-67+/t75-,79+,80+,81-,82+,84-,85+,87-,88+,90-,91-,98+,99+,104+/m0/s1
• InChIKey: DRAVKLVIAFLOAP-COYZYHRUSA-N
• XLogP: 21.94
• TPSA: 289.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 56
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.50
LogP ≤ 5	21.94
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 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate?

The IUPAC name of 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate (CID 167367306) is 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate.

What is the SMILES notation for 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate?

The canonical SMILES for 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate 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](O)[C@H](OC)C3)[C@H](C)[C@@H](OC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(=O)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate?

The InChIKey is DRAVKLVIAFLOAP-COYZYHRUSA-N. The full InChI is InChI=1S/C104H171NO21/c1-16-19-21-23-25-27-29-31-33-35-39-43-47-55-92(108)120-72-83(73-121-93(109)56-48-44-40-36-34-32-30-28-26-24-22-20-17-2)122-94(110)57-49-45-41-37-38-42-46-50-58-95(111)124-89-65-76(6)63-77(7)97(89)103(11,12)71-96(112)123-87-70-86(107)82(53-18-3)64-74(4)62-75(5)66-90(118-14)99-91(119-15)68-79(9)104(116,126-99)100(113)101(114)105-61-52-51-54-84(105)102(115)125-98(80(87)10)78(8)67-81-59-60-85(106)88(69-81)117-13/h18,63-65,67,75,79-85,87-88,90-91,98-99,106,116H,3,16-17,19-62,66,68-73H2,1-2,4-15H3/b74-64+,78-67+/t75-,79+,80+,81-,82+,84-,85+,87-,88+,90-,91-,98+,99+,104+/m0/s1.

What are the key properties of 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate?

12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate has a molecular weight of 1771.50 g/mol, XLogP of 21.94, 56 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 12-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[2-[4-[[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1-hydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-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-14-yl]oxy]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] dodecanedioate is sourced from PubChem (CID 167367306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).