tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate

C71H79Cl3N3O13P — CID 11355360

About tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate

tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate (PubChem CID 11355360) has the molecular formula C71H79Cl3N3O13P and a molecular weight of 1319.75 g/mol. Its IUPAC name is tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
• PubChem CID: 11355360
• Molecular Formula: C71H79Cl3N3O13P
• Molecular Weight: 1319.75 g/mol
• Exact Mass: 1317.44
• IUPAC Name: tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCc2cc3c(cc2OC(=O)C(C)(C)C)Oc2c(cc(Cl)c(C(=O)OC(C)(C)C)c2C)C32OC(=O)c3cc(Cl)c(Cl)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C71H79Cl3N3O13P/c1-42(2)77(43(3)4)91(85-33-19-32-75)90-52-35-49(41-84-70(46-21-15-14-16-22-46,47-24-28-50(82-12)29-25-47)48-26-30-51(83-13)31-27-48)76(40-52)62(78)23-18-17-20-45-34-55-61(39-60(45)87-67(81)68(6,7)8)86-64-44(5)63(66(80)88-69(9,10)11)59(74)38-56(64)71(55)54-37-58(73)57(72)36-53(54)65(79)89-71/h14-16,21-22,24-31,34,36-39,42-43,49,52H,17-20,23,33,35,40-41H2,1-13H3/t49-,52+,71?,91?/m0/s1
• InChIKey: IUGPPCXSYVONOG-ZGZKGTRYSA-N
• XLogP: 16.43
• TPSA: 181.62 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.75
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?

The IUPAC name of tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate (CID 11355360) is tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate.

What is the SMILES notation for tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?

The canonical SMILES for tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate is COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCCCc2cc3c(cc2OC(=O)C(C)(C)C)Oc2c(cc(Cl)c(C(=O)OC(C)(C)C)c2C)C32OC(=O)c3cc(Cl)c(Cl)cc32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?

The InChIKey is IUGPPCXSYVONOG-ZGZKGTRYSA-N. The full InChI is InChI=1S/C71H79Cl3N3O13P/c1-42(2)77(43(3)4)91(85-33-19-32-75)90-52-35-49(41-84-70(46-21-15-14-16-22-46,47-24-28-50(82-12)29-25-47)48-26-30-51(83-13)31-27-48)76(40-52)62(78)23-18-17-20-45-34-55-61(39-60(45)87-67(81)68(6,7)8)86-64-44(5)63(66(80)88-69(9,10)11)59(74)38-56(64)71(55)54-37-58(73)57(72)36-53(54)65(79)89-71/h14-16,21-22,24-31,34,36-39,42-43,49,52H,17-20,23,33,35,40-41H2,1-13H3/t49-,52+,71?,91?/m0/s1.

What are the key properties of tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate?

tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate has a molecular weight of 1319.75 g/mol, XLogP of 16.43, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7'-[5-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-5-oxopentyl]-2',5,6-trichloro-6'-(2,2-dimethylpropanoyloxy)-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-carboxylate is sourced from PubChem (CID 11355360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).