7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate

C88H149NO19 — CID 167367316

About 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate

7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate (PubChem CID 167367316) has the molecular formula C88H149NO19 and a molecular weight of 1525.15 g/mol. Its IUPAC name is 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate.

Molecular Properties

• Compound Name: 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate
• PubChem CID: 167367316
• Molecular Formula: C88H149NO19
• Molecular Weight: 1525.15 g/mol
• Exact Mass: 1524.07
• IUPAC Name: 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)C(C)CCC(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/C88H149NO19/c1-14-17-19-21-23-25-27-29-31-33-35-37-39-45-79(92)103-60-71(61-104-80(93)46-40-38-36-34-32-30-28-26-24-22-20-18-15-2)105-81(94)55-62(4)47-48-65(7)86(97)106-75-50-49-69(58-76(75)100-11)56-66(8)82-68(10)73(90)59-74(91)70(43-16-3)53-63(5)52-64(6)54-77(101-12)83-78(102-13)57-67(9)88(99,108-83)84(95)85(96)89-51-42-41-44-72(89)87(98)107-82/h16,53,56,62,64-65,67-73,75-78,82-83,90,99H,3,14-15,17-52,54-55,57-61H2,1-2,4-13H3/b63-53+,66-56+/t62?,64-,65?,67+,68+,69-,70+,72?,73-,75+,76+,77-,78-,82+,83?,88+/m0/s1
• InChIKey: YHMXGKPBYWWNFA-LOYVWOOLSA-N
• XLogP: 17.59
• TPSA: 263.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1525.15
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate?

The IUPAC name of 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate (CID 167367316) is 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate.

What is the SMILES notation for 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate?

The canonical SMILES for 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)C(C)CCC(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 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate?

The InChIKey is YHMXGKPBYWWNFA-LOYVWOOLSA-N. The full InChI is InChI=1S/C88H149NO19/c1-14-17-19-21-23-25-27-29-31-33-35-37-39-45-79(92)103-60-71(61-104-80(93)46-40-38-36-34-32-30-28-26-24-22-20-18-15-2)105-81(94)55-62(4)47-48-65(7)86(97)106-75-50-49-69(58-76(75)100-11)56-66(8)82-68(10)73(90)59-74(91)70(43-16-3)53-63(5)52-64(6)54-77(101-12)83-78(102-13)57-67(9)88(99,108-83)84(95)85(96)89-51-42-41-44-72(89)87(98)107-82/h16,53,56,62,64-65,67-73,75-78,82-83,90,99H,3,14-15,17-52,54-55,57-61H2,1-2,4-13H3/b63-53+,66-56+/t62?,64-,65?,67+,68+,69-,70+,72?,73-,75+,76+,77-,78-,82+,83?,88+/m0/s1.

What are the key properties of 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate?

7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate has a molecular weight of 1525.15 g/mol, XLogP of 17.59, 47 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[(1R,2R,4R)-4-[(E)-2-[(1R,12S,13R,14S,17R,18E,21S,23S,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] 2,5-dimethylheptanedioate is sourced from PubChem (CID 167367316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).