[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate

C58H45F2N3O10 — CID 11320619

About [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate (PubChem CID 11320619) has the molecular formula C58H45F2N3O10 and a molecular weight of 982.00 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate
• PubChem CID: 11320619
• Molecular Formula: C58H45F2N3O10
• Molecular Weight: 982.00 g/mol
• Exact Mass: 981.31
• IUPAC Name: [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate
• SMILES: CC(C)(C)c1ccc(CN2C(=O)c3c(c4c5cc(F)ccc5n([C@@H]5O[C@H](COC(=O)c6ccccc6)[C@H](O)[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)c4c4[nH]c5ccc(F)cc5c34)C2=O)cc1
• InChI: InChI=1S/C58H45F2N3O10/c1-58(2,3)35-21-19-31(20-22-35)29-62-52(65)45-43-38-27-36(59)23-25-40(38)61-47(43)48-44(46(45)53(62)66)39-28-37(60)24-26-41(39)63(48)54-51(73-57(69)34-17-11-6-12-18-34)50(72-56(68)33-15-9-5-10-16-33)49(64)42(71-54)30-70-55(67)32-13-7-4-8-14-32/h4-28,42,49-51,54,61,64H,29-30H2,1-3H3/t42-,49+,50+,51-,54-/m1/s1
• InChIKey: KXMJUQSQJFRVJL-CGHWENRUSA-N
• XLogP: 10.37
• TPSA: 166.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.00
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate (CID 11320619) is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate is CC(C)(C)c1ccc(CN2C(=O)c3c(c4c5cc(F)ccc5n([C@@H]5O[C@H](COC(=O)c6ccccc6)[C@H](O)[C@H](OC(=O)c6ccccc6)[C@H]5OC(=O)c5ccccc5)c4c4[nH]c5ccc(F)cc5c34)C2=O)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate?

The InChIKey is KXMJUQSQJFRVJL-CGHWENRUSA-N. The full InChI is InChI=1S/C58H45F2N3O10/c1-58(2,3)35-21-19-31(20-22-35)29-62-52(65)45-43-38-27-36(59)23-25-40(38)61-47(43)48-44(46(45)53(62)66)39-28-37(60)24-26-41(39)63(48)54-51(73-57(69)34-17-11-6-12-18-34)50(72-56(68)33-15-9-5-10-16-33)49(64)42(71-54)30-70-55(67)32-13-7-4-8-14-32/h4-28,42,49-51,54,61,64H,29-30H2,1-3H3/t42-,49+,50+,51-,54-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate has a molecular weight of 982.00 g/mol, XLogP of 10.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl]-3-hydroxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11320619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).