[4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium

C120H165N5O25P2+2 — CID 87666666

About [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium

[4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium (PubChem CID 87666666) has the molecular formula C120H165N5O25P2+2 and a molecular weight of 2139.60 g/mol. Its IUPAC name is [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium.

Molecular Properties

• Compound Name: [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
• PubChem CID: 87666666
• Molecular Formula: C120H165N5O25P2+2
• Molecular Weight: 2139.60 g/mol
• Exact Mass: 2138.13
• IUPAC Name: [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
• SMILES: CC[N+](CC)(CC(=O)CC(=O)[C@H]1[C@H]2O[C@H](C3CCCCC3)OC2C2C3CCC4=CC(=O)C=C[C@]4(C)C3C(OP(=O)(O)Oc3ccc(C(O)CNCCCCCCOCCCCc4ccccc4)cc3C[n+]3cccc(C(=O)NCC(=O)OCC(=O)[C@@]45O[C@H](C6CCCCC6)O[C@@H]4CC4C6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@@]45C)c3)C[C@@]21C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O
• InChI: InChI=1S/C120H163N5O25P2/c1-7-125(8-2,77-88-65-85(46-52-102(88)148-151(136,137)138)100(132)73-122-58-28-10-12-30-61-142-63-32-26-39-81-36-19-14-20-37-81)78-93(128)68-97(129)110-112-111(145-114(146-112)82-40-21-15-22-41-82)109-95-50-48-90-67-92(127)54-56-117(90,4)108(95)103(71-118(109,110)5)150-152(139,140)149-101-51-45-84(99(131)72-121-57-27-9-11-29-60-141-62-31-25-38-80-34-17-13-18-35-80)64-87(101)76-124-59-33-44-86(75-124)113(135)123-74-106(134)143-79-104(133)120-105(144-115(147-120)83-42-23-16-24-43-83)69-96-94-49-47-89-66-91(126)53-55-116(89,3)107(94)98(130)70-119(96,120)6/h13-14,17-20,33-37,44-46,51-56,59,64-67,75,82-83,94-96,98-100,103,105,107-112,114-115,121-122,130-132H,7-12,15-16,21-32,38-43,47-50,57-58,60-63,68-74,76-79H2,1-6H3,(H2-2,123,135,136,137,138,139,140)/p+2/t94?,95?,96?,98?,99?,100?,103?,105-,107?,108?,109?,110+,111?,112-,114-,115-,116+,117+,118+,119+,120-/m1/s1
• InChIKey: MJGHOZADIFVATG-FWRRVYMPSA-P
• XLogP: 17.62
• TPSA: 407.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.60
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium?

The IUPAC name of [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium (CID 87666666) is [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium.

What is the SMILES notation for [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium?

The canonical SMILES for [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium is CC[N+](CC)(CC(=O)CC(=O)[C@H]1[C@H]2O[C@H](C3CCCCC3)OC2C2C3CCC4=CC(=O)C=C[C@]4(C)C3C(OP(=O)(O)Oc3ccc(C(O)CNCCCCCCOCCCCc4ccccc4)cc3C[n+]3cccc(C(=O)NCC(=O)OCC(=O)[C@@]45O[C@H](C6CCCCC6)O[C@@H]4CC4C6CCC7=CC(=O)C=C[C@]7(C)C6C(O)C[C@@]45C)c3)C[C@@]21C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.

What is the InChIKey of [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium?

The InChIKey is MJGHOZADIFVATG-FWRRVYMPSA-P. The full InChI is InChI=1S/C120H163N5O25P2/c1-7-125(8-2,77-88-65-85(46-52-102(88)148-151(136,137)138)100(132)73-122-58-28-10-12-30-61-142-63-32-26-39-81-36-19-14-20-37-81)78-93(128)68-97(129)110-112-111(145-114(146-112)82-40-21-15-22-41-82)109-95-50-48-90-67-92(127)54-56-117(90,4)108(95)103(71-118(109,110)5)150-152(139,140)149-101-51-45-84(99(131)72-121-57-27-9-11-29-60-141-62-31-25-38-80-34-17-13-18-35-80)64-87(101)76-124-59-33-44-86(75-124)113(135)123-74-106(134)143-79-104(133)120-105(144-115(147-120)83-42-23-16-24-43-83)69-96-94-49-47-89-66-91(126)53-55-116(89,3)107(94)98(130)70-119(96,120)6/h13-14,17-20,33-37,44-46,51-56,59,64-67,75,82-83,94-96,98-100,103,105,107-112,114-115,121-122,130-132H,7-12,15-16,21-32,38-43,47-50,57-58,60-63,68-74,76-79H2,1-6H3,(H2-2,123,135,136,137,138,139,140)/p+2/t94?,95?,96?,98?,99?,100?,103?,105-,107?,108?,109?,110+,111?,112-,114-,115-,116+,117+,118+,119+,120-/m1/s1.

What are the key properties of [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium?

[4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium has a molecular weight of 2139.60 g/mol, XLogP of 17.62, 55 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5R,7R,8R,9S,13R)-5-cyclohexyl-11-[[2-[[3-[[2-[2-[(4R,6R,8S,9S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]carbamoyl]pyridin-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]-hydroxyphosphoryl]oxy-9,13-dimethyl-16-oxo-4,6-dioxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-14,17-dien-8-yl]-2,4-dioxobutyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium is sourced from PubChem (CID 87666666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).