diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate

C60H92O16P4 — CID 14617096

IUPACdiethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)C2
InChIInChI=1S/C60H92O16P4/c1-21-65-77(61,66-22-2)73-53-41-29-43-35-50(58(12,13)14)37-45(54(43)74-78(62,67-23-3)68-24-4)31-47-39-52(60(18,19)20)40-48(56(47)76-80(64,71-27-7)72-28-8)32-46-38-51(59(15,16)17)36-44(30-42(53)34-49(33-41)57(9,10)11)55(46)75-79(63,69-25-5)70-26-6/h33-40H,21-32H2,1-20H3
InChIKeyZWBGNSWYZHTNCY-UHFFFAOYSA-N
MW1193.28 g/mol
LogP17.79
Rot. Bonds24

About diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate

diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate (PubChem CID 14617096) has the molecular formula C60H92O16P4 and a molecular weight of 1193.28 g/mol. Its IUPAC name is diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate.

Molecular Properties

Compound Namediethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate
PubChem CID14617096
Molecular FormulaC60H92O16P4
Molecular Weight1193.28 g/mol
Exact Mass1192.53
IUPAC Namediethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)C2
InChIInChI=1S/C60H92O16P4/c1-21-65-77(61,66-22-2)73-53-41-29-43-35-50(58(12,13)14)37-45(54(43)74-78(62,67-23-3)68-24-4)31-47-39-52(60(18,19)20)40-48(56(47)76-80(64,71-27-7)72-28-8)32-46-38-51(59(15,16)17)36-44(30-42(53)34-49(33-41)57(9,10)11)55(46)75-79(63,69-25-5)70-26-6/h33-40H,21-32H2,1-20H3
InChIKeyZWBGNSWYZHTNCY-UHFFFAOYSA-N
XLogP17.79
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.28
LogP ≤ 517.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate?
The IUPAC name of diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate (CID 14617096) is diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate.
What is the SMILES notation for diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate?
The canonical SMILES for diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate is CCOP(=O)(OCC)Oc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)C2.
What is the InChIKey of diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate?
The InChIKey is ZWBGNSWYZHTNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H92O16P4/c1-21-65-77(61,66-22-2)73-53-41-29-43-35-50(58(12,13)14)37-45(54(43)74-78(62,67-23-3)68-24-4)31-47-39-52(60(18,19)20)40-48(56(47)76-80(64,71-27-7)72-28-8)32-46-38-51(59(15,16)17)36-44(30-42(53)34-49(33-41)57(9,10)11)55(46)75-79(63,69-25-5)70-26-6/h33-40H,21-32H2,1-20H3.
What are the key properties of diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate?
diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate has a molecular weight of 1193.28 g/mol, XLogP of 17.79, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [5,11,17,23-tetratert-butyl-26,27,28-tris(diethoxyphosphoryloxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] phosphate is sourced from PubChem (CID 14617096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).