1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate

C55H70N2O18 — CID 71528769

About 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate

1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 71528769) has the molecular formula C55H70N2O18 and a molecular weight of 1047.16 g/mol. Its IUPAC name is 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate
• PubChem CID: 71528769
• Molecular Formula: C55H70N2O18
• Molecular Weight: 1047.16 g/mol
• Exact Mass: 1046.46
• IUPAC Name: 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate
• SMILES: CCc1c2c(nc3ccc(OC(=O)CCC(=O)Oc4c(C)c(C)c5c(c4C)CC[C@](C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOC)O5)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H70N2O18/c1-8-38-40-30-37(10-11-44(40)56-48-41(38)32-57-45(48)31-43-42(51(57)60)33-72-53(62)55(43,63)9-2)73-46(58)12-13-47(59)74-49-34(3)35(4)50-39(36(49)5)14-15-54(6,75-50)52(61)71-29-28-70-27-26-69-25-24-68-23-22-67-21-20-66-19-18-65-17-16-64-7/h10-11,30-31,63H,8-9,12-29,32-33H2,1-7H3/t54-,55+/m1/s1
• InChIKey: CRVGMNVGQJUKKY-OMUYKDLESA-N
• XLogP: 5.23
• TPSA: 234.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.16
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate?

The IUPAC name of 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate (CID 71528769) is 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate.

What is the SMILES notation for 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate?

The canonical SMILES for 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate is CCc1c2c(nc3ccc(OC(=O)CCC(=O)Oc4c(C)c(C)c5c(c4C)CC[C@](C)(C(=O)OCCOCCOCCOCCOCCOCCOCCOC)O5)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate?

The InChIKey is CRVGMNVGQJUKKY-OMUYKDLESA-N. The full InChI is InChI=1S/C55H70N2O18/c1-8-38-40-30-37(10-11-44(40)56-48-41(38)32-57-45(48)31-43-42(51(57)60)33-72-53(62)55(43,63)9-2)73-46(58)12-13-47(59)74-49-34(3)35(4)50-39(36(49)5)14-15-54(6,75-50)52(61)71-29-28-70-27-26-69-25-24-68-23-22-67-21-20-66-19-18-65-17-16-64-7/h10-11,30-31,63H,8-9,12-29,32-33H2,1-7H3/t54-,55+/m1/s1.

What are the key properties of 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate?

1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 1047.16 g/mol, XLogP of 5.23, 29 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-O-[(2R)-2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 71528769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).