[4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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

About [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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,11S,13R)-5-cyclohexyl-11-hydroxy-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 91508600) has the molecular formula C59H86N2O12P+ and a molecular weight of 1046.31 g/mol. Its IUPAC name is [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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,11S,13R)-5-cyclohexyl-11-hydroxy-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	91508600
Molecular Formula	C59H86N2O12P+
Molecular Weight	1046.31 g/mol
Exact Mass	1045.59
IUPAC Name	[4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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(O)C[C@@]21C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O
InChI	InChI=1S/C59H85N2O12P/c1-5-61(6-2,38-43-33-42(24-27-51(43)73-74(67,68)69)50(66)37-60-30-16-7-8-17-31-70-32-18-15-21-40-19-11-9-12-20-40)39-46(63)35-48(64)54-56-55(71-57(72-56)41-22-13-10-14-23-41)53-47-26-25-44-34-45(62)28-29-58(44,3)52(47)49(65)36-59(53,54)4/h9,11-12,19-20,24,27-29,33-34,41,47,49-50,52-57,60,65-66H,5-8,10,13-18,21-23,25-26,30-32,35-39H2,1-4H3,(H-,67,68,69)/p+1/t47?,49?,50?,52?,53?,54-,55?,56+,57+,58-,59-/m0/s1
InChIKey	ZDRAAEWBHNWJFS-XFCDADLXSA-O
XLogP	9.07
TPSA	198.15 Å²
H-Bond Donors	5
H-Bond Acceptors	11
Rotatable Bonds	27
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.31
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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,11S,13R)-5-cyclohexyl-11-hydroxy-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 91508600) is [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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,11S,13R)-5-cyclohexyl-11-hydroxy-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,11S,13R)-5-cyclohexyl-11-hydroxy-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(O)C[C@@]21C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.

What is the InChIKey of [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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 ZDRAAEWBHNWJFS-XFCDADLXSA-O. The full InChI is InChI=1S/C59H85N2O12P/c1-5-61(6-2,38-43-33-42(24-27-51(43)73-74(67,68)69)50(66)37-60-30-16-7-8-17-31-70-32-18-15-21-40-19-11-9-12-20-40)39-46(63)35-48(64)54-56-55(71-57(72-56)41-22-13-10-14-23-41)53-47-26-25-44-34-45(62)28-29-58(44,3)52(47)49(65)36-59(53,54)4/h9,11-12,19-20,24,27-29,33-34,41,47,49-50,52-57,60,65-66H,5-8,10,13-18,21-23,25-26,30-32,35-39H2,1-4H3,(H-,67,68,69)/p+1/t47?,49?,50?,52?,53?,54-,55?,56+,57+,58-,59-/m0/s1.

What are the key properties of [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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?

Where does this data come from?

All data for [4-[(5R,7R,8R,9S,11S,13R)-5-cyclohexyl-11-hydroxy-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 91508600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).