[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C58H73N6O14P — CID 170258807

IUPAC[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC/N=C/OP(OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)c(=O)[nH]c2=O)OC1C)N(C(C)C)C(C)C
InChIInChI=1S/C58H73N6O14P/c1-13-59-33-72-79(64(34(2)3)35(4)5)78-45-31-49(73-36(45)6)63-32-38(51(67)62-55(63)71)19-25-48(65)60-26-16-14-15-17-27-61-50(66)37-18-22-41-44(28-37)58(77-52(41)68)42-23-20-39(74-53(69)56(7,8)9)29-46(42)76-47-30-40(21-24-43(47)58)75-54(70)57(10,11)12/h18-25,28-30,32-36,45,49H,13-17,26-27,31H2,1-12H3,(H,60,65)(H,61,66)(H,62,67,71)/b25-19+,59-33+
InChIKeyVNABFEZGSVRNAL-DNXBJYKESA-N
MW1109.22 g/mol
LogP9.23
Rot. Bonds21

About [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 170258807) has the molecular formula C58H73N6O14P and a molecular weight of 1109.22 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID170258807
Molecular FormulaC58H73N6O14P
Molecular Weight1109.22 g/mol
Exact Mass1108.49
IUPAC Name[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC/N=C/OP(OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)c(=O)[nH]c2=O)OC1C)N(C(C)C)C(C)C
InChIInChI=1S/C58H73N6O14P/c1-13-59-33-72-79(64(34(2)3)35(4)5)78-45-31-49(73-36(45)6)63-32-38(51(67)62-55(63)71)19-25-48(65)60-26-16-14-15-17-27-61-50(66)37-18-22-41-44(28-37)58(77-52(41)68)42-23-20-39(74-53(69)56(7,8)9)29-46(42)76-47-30-40(21-24-43(47)58)75-54(70)57(10,11)12/h18-25,28-30,32-36,45,49H,13-17,26-27,31H2,1-12H3,(H,60,65)(H,61,66)(H,62,67,71)/b25-19+,59-33+
InChIKeyVNABFEZGSVRNAL-DNXBJYKESA-N
XLogP9.23
TPSA244.48 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.22
LogP ≤ 59.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 170258807) is [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC/N=C/OP(OC1CC(n2cc(/C=C/C(=O)NCCCCCCNC(=O)c3ccc4c(c3)C3(OC4=O)c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)c(=O)[nH]c2=O)OC1C)N(C(C)C)C(C)C.
What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is VNABFEZGSVRNAL-DNXBJYKESA-N. The full InChI is InChI=1S/C58H73N6O14P/c1-13-59-33-72-79(64(34(2)3)35(4)5)78-45-31-49(73-36(45)6)63-32-38(51(67)62-55(63)71)19-25-48(65)60-26-16-14-15-17-27-61-50(66)37-18-22-41-44(28-37)58(77-52(41)68)42-23-20-39(74-53(69)56(7,8)9)29-46(42)76-47-30-40(21-24-43(47)58)75-54(70)57(10,11)12/h18-25,28-30,32-36,45,49H,13-17,26-27,31H2,1-12H3,(H,60,65)(H,61,66)(H,62,67,71)/b25-19+,59-33+.
What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1109.22 g/mol, XLogP of 9.23, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2,2-dimethylpropanoyloxy)-6-[6-[[(E)-3-[1-[4-[[di(propan-2-yl)amino]-(ethyliminomethoxy)phosphanyl]oxy-5-methyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170258807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).