[(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride

C39H44ClN5O9S2 — CID 167639761

About [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride

[(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride (PubChem CID 167639761) has the molecular formula C39H44ClN5O9S2 and a molecular weight of 826.39 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride
• PubChem CID: 167639761
• Molecular Formula: C39H44ClN5O9S2
• Molecular Weight: 826.39 g/mol
• Exact Mass: 825.23
• IUPAC Name: [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCSSCCOC(=O)Nc1ccc(N2CCN(C)CC2)cc1.Cl
• InChI: InChI=1S/C39H43N5O9S2.ClH/c1-4-27-28-20-26(45)10-11-32(28)41-34-29(27)22-44-33(34)21-31-30(35(44)46)23-52-36(47)39(31,5-2)53-38(49)51-17-19-55-54-18-16-50-37(48)40-24-6-8-25(9-7-24)43-14-12-42(3)13-15-43;/h6-11,20-21,45H,4-5,12-19,22-23H2,1-3H3,(H,40,48);1H/t39-;/m0./s1
• InChIKey: HHYFSEMBDXJRJD-UFUJWDBKSA-N
• XLogP: 6.31
• TPSA: 161.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.39
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride?

The IUPAC name of [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride (CID 167639761) is [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride.

What is the SMILES notation for [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride?

The canonical SMILES for [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCSSCCOC(=O)Nc1ccc(N2CCN(C)CC2)cc1.Cl.

What is the InChIKey of [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride?

The InChIKey is HHYFSEMBDXJRJD-UFUJWDBKSA-N. The full InChI is InChI=1S/C39H43N5O9S2.ClH/c1-4-27-28-20-26(45)10-11-32(28)41-34-29(27)22-44-33(34)21-31-30(35(44)46)23-52-36(47)39(31,5-2)53-38(49)51-17-19-55-54-18-16-50-37(48)40-24-6-8-25(9-7-24)43-14-12-42(3)13-15-43;/h6-11,20-21,45H,4-5,12-19,22-23H2,1-3H3,(H,40,48);1H/t39-;/m0./s1.

What are the key properties of [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride?

[(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride has a molecular weight of 826.39 g/mol, XLogP of 6.31, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-7-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-19-yl] 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyloxy]ethyldisulfanyl]ethyl carbonate;hydrochloride is sourced from PubChem (CID 167639761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).