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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate

C46H52N2O11 — CID 70674715

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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate (PubChem CID 70674715) has the molecular formula C46H52N2O11 and a molecular weight of 808.92 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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate
• PubChem CID: 70674715
• Molecular Formula: C46H52N2O11
• Molecular Weight: 808.92 g/mol
• Exact Mass: 808.36
• 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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate
• SMILES: CCCCCCOC(=O)[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)c(C)c(C)c2O1
• InChI: InChI=1S/C46H52N2O11/c1-8-11-12-13-20-55-43(52)45(7)19-18-30-27(6)40(25(4)26(5)41(30)59-45)58-38(50)17-16-37(49)57-28-14-15-35-31(21-28)29(9-2)32-23-48-36(39(32)47-35)22-34-33(42(48)51)24-56-44(53)46(34,54)10-3/h14-15,21-22,54H,8-13,16-20,23-24H2,1-7H3/t45-,46-/m0/s1
• InChIKey: ORRGYIZATOZROT-ZYBCLOSLSA-N
• XLogP: 7.07
• TPSA: 169.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.92
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate (CID 70674715) 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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate is CCCCCCOC(=O)[C@]1(C)CCc2c(C)c(OC(=O)CCC(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)c(C)c(C)c2O1.

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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate?

The InChIKey is ORRGYIZATOZROT-ZYBCLOSLSA-N. The full InChI is InChI=1S/C46H52N2O11/c1-8-11-12-13-20-55-43(52)45(7)19-18-30-27(6)40(25(4)26(5)41(30)59-45)58-38(50)17-16-37(49)57-28-14-15-35-31(21-28)29(9-2)32-23-48-36(39(32)47-35)22-34-33(42(48)51)24-56-44(53)46(34,54)10-3/h14-15,21-22,54H,8-13,16-20,23-24H2,1-7H3/t45-,46-/m0/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-[(2S)-2-hexoxycarbonyl-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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate has a molecular weight of 808.92 g/mol, XLogP of 7.07, 13 rotatable bonds, 1 hydrogen bond donors, and 13 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-[(2S)-2-hexoxycarbonyl-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] butanedioate is sourced from PubChem (CID 70674715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).