diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate

C81H117O15P3 — CID 10034467

About diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate

diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate (PubChem CID 10034467) has the molecular formula C81H117O15P3 and a molecular weight of 1423.73 g/mol. Its IUPAC name is diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate.

Molecular Properties

• Compound Name: diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate
• PubChem CID: 10034467
• Molecular Formula: C81H117O15P3
• Molecular Weight: 1423.73 g/mol
• Exact Mass: 1422.76
• IUPAC Name: diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate
• SMILES: CCOP(=O)(OCC)Oc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OC)C2
• InChI: InChI=1S/C81H117O15P3/c1-28-88-97(82,89-29-2)94-73-58-34-52-40-64(76(7,8)9)42-54(70(52)85-25)36-60-48-68(80(19,20)21)50-62(74(60)95-98(83,90-30-3)91-31-4)38-56-44-66(78(13,14)15)45-57(72(56)87-27)39-63-51-69(81(22,23)24)49-61(75(63)96-99(84,92-32-5)93-33-6)37-55-43-65(77(10,11)12)41-53(71(55)86-26)35-59(73)47-67(46-58)79(16,17)18/h40-51H,28-39H2,1-27H3
• InChIKey: YIYGHNQLJPONKR-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.73
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate?

The IUPAC name of diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate (CID 10034467) is diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate.

What is the SMILES notation for diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate?

The canonical SMILES for diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate is CCOP(=O)(OCC)Oc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OP(=O)(OCC)OCC)Cc1cc(C(C)(C)C)cc(c1OC)C2.

What is the InChIKey of diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate?

The InChIKey is YIYGHNQLJPONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H117O15P3/c1-28-88-97(82,89-29-2)94-73-58-34-52-40-64(76(7,8)9)42-54(70(52)85-25)36-60-48-68(80(19,20)21)50-62(74(60)95-98(83,90-30-3)91-31-4)38-56-44-66(78(13,14)15)45-57(72(56)87-27)39-63-51-69(81(22,23)24)49-61(75(63)96-99(84,92-32-5)93-33-6)37-55-43-65(77(10,11)12)41-53(71(55)86-26)35-59(73)47-67(46-58)79(16,17)18/h40-51H,28-39H2,1-27H3.

What are the key properties of diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate?

diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate has a molecular weight of 1423.73 g/mol, XLogP of 22.04, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [5,11,17,23,29,35-hexatert-butyl-39,41-bis(diethoxyphosphoryloxy)-38,40,42-trimethoxy-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl] phosphate is sourced from PubChem (CID 10034467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).