7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate

C59H93NO19 — CID 174255326

About 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate

7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate (PubChem CID 174255326) has the molecular formula C59H93NO19 and a molecular weight of 1120.38 g/mol. Its IUPAC name is 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate.

Molecular Properties

• Compound Name: 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate
• PubChem CID: 174255326
• Molecular Formula: C59H93NO19
• Molecular Weight: 1120.38 g/mol
• Exact Mass: 1119.63
• IUPAC Name: 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate
• SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N(CCCCC)CC(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](OC(=O)CCCCCC(=O)OC(COC(C)=O)COC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C59H93NO19/c1-13-15-19-25-60-33-54(67)78-55(38(5)29-43-23-24-46(63)49(31-43)71-10)40(7)48(77-53(66)22-18-16-17-21-52(65)76-45(34-74-41(8)61)35-75-42(9)62)32-47(64)44(20-14-2)27-36(3)26-37(4)28-50(72-11)56-51(73-12)30-39(6)59(70,79-56)57(68)58(60)69/h14,27,29,37,39-40,43-46,48-51,55-56,63,70H,2,13,15-26,28,30-35H2,1,3-12H3/b36-27+,38-29+/t37-,39+,40+,43-,44+,46+,48-,49+,50-,51-,55+,56?,59+/m0/s1
• InChIKey: HYWGLRPVIBTQMV-JBDGVVGOSA-N
• XLogP: 6.82
• TPSA: 263.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.38
LogP ≤ 5	6.82
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-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate?

The IUPAC name of 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate (CID 174255326) is 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate.

What is the SMILES notation for 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate?

The canonical SMILES for 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate is C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N(CCCCC)CC(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](OC(=O)CCCCCC(=O)OC(COC(C)=O)COC(C)=O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate?

The InChIKey is HYWGLRPVIBTQMV-JBDGVVGOSA-N. The full InChI is InChI=1S/C59H93NO19/c1-13-15-19-25-60-33-54(67)78-55(38(5)29-43-23-24-46(63)49(31-43)71-10)40(7)48(77-53(66)22-18-16-17-21-52(65)76-45(34-74-41(8)61)35-75-42(9)62)32-47(64)44(20-14-2)27-36(3)26-37(4)28-50(72-11)56-51(73-12)30-39(6)59(70,79-56)57(68)58(60)69/h14,27,29,37,39-40,43-46,48-51,55-56,63,70H,2,13,15-26,28,30-35H2,1,3-12H3/b36-27+,38-29+/t37-,39+,40+,43-,44+,46+,48-,49+,50-,51-,55+,56?,59+/m0/s1.

What are the key properties of 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate?

7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate has a molecular weight of 1120.38 g/mol, XLogP of 6.82, 23 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-O-(1,3-diacetyloxypropan-2-yl) 1-O-[(1R,8S,9R,10S,13R,14E,17S,19S,21S,23R)-1-hydroxy-8-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-19,21-dimethoxy-9,15,17,23-tetramethyl-2,3,6,12-tetraoxo-4-pentyl-13-prop-2-enyl-7,24-dioxa-4-azabicyclo[18.3.1]tetracos-14-en-10-yl] heptanedioate is sourced from PubChem (CID 174255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).