1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate

C86H145NO20 — CID 162423292

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate (PubChem CID 162423292) has the molecular formula C86H145NO20 and a molecular weight of 1513.09 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate
• PubChem CID: 162423292
• Molecular Formula: C86H145NO20
• Molecular Weight: 1513.09 g/mol
• Exact Mass: 1512.04
• IUPAC Name: 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 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](O)[C@H](OC)C3)[C@H](C)[C@@H](OCOC(=O)CC(C)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C86H145NO20/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-44-77(90)101-58-69(59-102-78(91)45-39-37-35-33-31-29-27-25-23-21-19-17-14-2)105-80(93)53-63(6)52-79(92)104-60-103-73-57-72(89)68(42-15-3)50-61(4)49-62(5)51-75(99-11)82-76(100-12)55-65(8)86(97,107-82)83(94)84(95)87-48-41-40-43-70(87)85(96)106-81(66(73)9)64(7)54-67-46-47-71(88)74(56-67)98-10/h15,50,54,62-63,65-71,73-76,81-82,88,97H,3,13-14,16-49,51-53,55-60H2,1-2,4-12H3/b61-50+,64-54+/t62-,63?,65+,66+,67-,68+,70-,71+,73-,74+,75-,76-,81+,82+,86+/m0/s1
• InChIKey: IPVSOQQRPXGQGA-BKRRAQRCSA-N
• XLogP: 16.54
• TPSA: 272.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.09
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate?

The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate (CID 162423292) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate.

What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate?

The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 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](O)[C@H](OC)C3)[C@H](C)[C@@H](OCOC(=O)CC(C)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)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-[[(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]oxymethyl] 3-methylpentanedioate?

The InChIKey is IPVSOQQRPXGQGA-BKRRAQRCSA-N. The full InChI is InChI=1S/C86H145NO20/c1-13-16-18-20-22-24-26-28-30-32-34-36-38-44-77(90)101-58-69(59-102-78(91)45-39-37-35-33-31-29-27-25-23-21-19-17-14-2)105-80(93)53-63(6)52-79(92)104-60-103-73-57-72(89)68(42-15-3)50-61(4)49-62(5)51-75(99-11)82-76(100-12)55-65(8)86(97,107-82)83(94)84(95)87-48-41-40-43-70(87)85(96)106-81(66(73)9)64(7)54-67-46-47-71(88)74(56-67)98-10/h15,50,54,62-63,65-71,73-76,81-82,88,97H,3,13-14,16-49,51-53,55-60H2,1-2,4-12H3/b61-50+,64-54+/t62-,63?,65+,66+,67-,68+,70-,71+,73-,74+,75-,76-,81+,82+,86+/m0/s1.

What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate?

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate has a molecular weight of 1513.09 g/mol, XLogP of 16.54, 47 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[[(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]oxymethyl] 3-methylpentanedioate is sourced from PubChem (CID 162423292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).