2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid

C78H91N11O24 — CID 91928552

About 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid

2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid (PubChem CID 91928552) has the molecular formula C78H91N11O24 and a molecular weight of 1566.64 g/mol. Its IUPAC name is 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid
• PubChem CID: 91928552
• Molecular Formula: C78H91N11O24
• Molecular Weight: 1566.64 g/mol
• Exact Mass: 1565.62
• IUPAC Name: 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H]5C(=O)N6)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1
• InChIKey: POHCCPZJODTAKF-PIXKVWJYSA-N
• XLogP: -0.29
• TPSA: 523.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.64
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', '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 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid?

The IUPAC name of 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid (CID 91928552) is 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid.

What is the SMILES notation for 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid?

The canonical SMILES for 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H]5C(=O)N6)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid?

The InChIKey is POHCCPZJODTAKF-PIXKVWJYSA-N. The full InChI is InChI=1S/C78H91N11O24/c1-40-52(34-78(107)66(112-72(105)47-21-14-9-15-22-47)64-76(6,53(92)33-54-77(64,39-108-54)113-42(3)91)65(99)62(109-41(2)90)60(40)75(78,4)5)110-73(106)63(61(45-17-10-7-11-18-45)88-67(100)46-19-12-8-13-20-46)111-59(98)29-28-55(93)82-35-43-24-26-44(27-25-43)38-89-51-32-56(94)85-48(23-16-30-81-74(79)80)68(101)84-37-57(95)86-49(31-58(96)97)69(102)83-36-50(71(89)104)87-70(51)103/h7-15,17-22,24-27,48-54,61-64,66,92,107H,16,23,28-39H2,1-6H3,(H,82,93)(H,83,102)(H,84,101)(H,85,94)(H,86,95)(H,87,103)(H,88,100)(H,96,97)(H4,79,80,81)/t48-,49-,50+,51-,52-,53-,54+,61-,62+,63+,64-,66-,76+,77-,78+/m0/s1.

What are the key properties of 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid?

2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid has a molecular weight of 1566.64 g/mol, XLogP of -0.29, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,5S,11S,15S)-16-[[4-[[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]methyl]phenyl]methyl]-11-[3-(diaminomethylideneamino)propyl]-4,7,10,13,17,19-hexaoxo-3,6,9,12,16,18-hexazabicyclo[13.2.2]nonadecan-5-yl]acetic acid is sourced from PubChem (CID 91928552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).