(2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid

C72H90N12O23S — CID 159322038

About (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid

(2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid (PubChem CID 159322038) has the molecular formula C72H90N12O23S and a molecular weight of 1523.64 g/mol. Its IUPAC name is (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid.

Molecular Properties

• Compound Name: (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid
• PubChem CID: 159322038
• Molecular Formula: C72H90N12O23S
• Molecular Weight: 1523.64 g/mol
• Exact Mass: 1522.60
• IUPAC Name: (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid
• SMILES: CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(OCCN3C(=O)CC(SC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2
• InChI: InChI=1S/C72H90N12O23S/c1-35(2)23-55(92)105-50-29-71(33-102-38(5)85)52(24-37(50)4)106-59-57(58(104-39(6)86)70(71,7)72(59)34-103-72)107-67(41-12-10-36(3)11-13-41)101-22-21-84-53(89)28-51(64(84)96)108-32-43(65(97)98)26-49(88)48(27-54(90)91)81-62(94)42(9-8-20-76-68(73)74)25-46(87)18-19-47(66(99)100)80-61(93)40-14-16-44(17-15-40)77-30-45-31-78-60-56(79-45)63(95)83-69(75)82-60/h10-17,24,31,35,42-43,47-48,50-52,57-59,67,77H,8-9,18-23,25-30,32-34H2,1-7H3,(H,80,93)(H,81,94)(H,90,91)(H,97,98)(H,99,100)(H4,73,74,76)(H3,75,78,82,83,95)/t42-,43+,47+,48+,50+,51?,52-,57-,58-,59-,67?,70-,71-,72+/m1/s1
• InChIKey: LDWSQANVEGHEGT-OFRNPWBXSA-N
• XLogP: 2.73
• TPSA: 534.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.64
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid?

The IUPAC name of (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid (CID 159322038) is (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid.

What is the SMILES notation for (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid?

The canonical SMILES for (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid is CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(OCCN3C(=O)CC(SC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)C3=O)c3ccc(C)cc3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2.

What is the InChIKey of (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid?

The InChIKey is LDWSQANVEGHEGT-OFRNPWBXSA-N. The full InChI is InChI=1S/C72H90N12O23S/c1-35(2)23-55(92)105-50-29-71(33-102-38(5)85)52(24-37(50)4)106-59-57(58(104-39(6)86)70(71,7)72(59)34-103-72)107-67(41-12-10-36(3)11-13-41)101-22-21-84-53(89)28-51(64(84)96)108-32-43(65(97)98)26-49(88)48(27-54(90)91)81-62(94)42(9-8-20-76-68(73)74)25-46(87)18-19-47(66(99)100)80-61(93)40-14-16-44(17-15-40)77-30-45-31-78-60-56(79-45)63(95)83-69(75)82-60/h10-17,24,31,35,42-43,47-48,50-52,57-59,67,77H,8-9,18-23,25-30,32-34H2,1-7H3,(H,80,93)(H,81,94)(H,90,91)(H,97,98)(H,99,100)(H4,73,74,76)(H3,75,78,82,83,95)/t42-,43+,47+,48+,50+,51?,52-,57-,58-,59-,67?,70-,71-,72+/m1/s1.

What are the key properties of (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid?

(2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid has a molecular weight of 1523.64 g/mol, XLogP of 2.73, 39 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-2-[[1-[2-[[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-1,5-dimethyl-4-(3-methylbutanoyloxy)spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxy-(4-methylphenyl)methoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-4-oxoheptanedioic acid is sourced from PubChem (CID 159322038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).