2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C95H117N13O26S — CID 155636509

About 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 155636509) has the molecular formula C95H117N13O26S and a molecular weight of 1889.11 g/mol. Its IUPAC name is 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 155636509
• Molecular Formula: C95H117N13O26S
• Molecular Weight: 1889.11 g/mol
• Exact Mass: 1887.80
• IUPAC Name: 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)C2CCC(CN3C(=O)CC(SCC(C(N)=O)C(C)(C#N)CCC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C95H117N13O26S/c1-51-65(45-95(128)79(133-88(126)59-29-18-11-19-30-59)77-93(7,67(111)44-68-94(77,50-129-68)134-53(3)110)78(117)75(130-52(2)109)73(51)91(95,4)5)131-89(127)76(74(56-25-14-9-15-26-56)107-82(120)57-27-16-10-17-28-57)132-72(116)37-38-92(6,49-96)60(80(97)118)48-135-66-43-70(113)108(87(66)125)47-55-33-35-58(36-34-55)81(119)100-39-21-20-31-62-84(122)104-61(32-22-40-101-90(98)99)83(121)102-46-69(112)103-64(42-71(114)115)86(124)106-63(85(123)105-62)41-54-23-12-8-13-24-54/h8-19,23-30,55,58,60-68,74-77,79,111,128H,20-22,31-48,50H2,1-7H3,(H2,97,118)(H,100,119)(H,102,121)(H,103,112)(H,104,122)(H,105,123)(H,106,124)(H,107,120)(H,114,115)(H4,98,99,101)/t55?,58?,60?,61?,62?,63?,64?,65-,66?,67-,68+,74-,75+,76+,77-,79-,92?,93+,94-,95+/m0/s1
• InChIKey: HRZBDUILNLBOGA-ZILAOQACSA-N
• XLogP: 2.70
• TPSA: 605.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.11
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 155636509) is 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCCC1NC(=O)C(CCCCNC(=O)C2CCC(CN3C(=O)CC(SCC(C(N)=O)C(C)(C#N)CCC(=O)O[C@@H](C(=O)O[C@H]4C[C@@]5(O)[C@@H](OC(=O)c6ccccc6)[C@@H]6[C@]7(OC(C)=O)CO[C@@H]7C[C@H](O)[C@@]6(C)C(=O)[C@H](OC(C)=O)C(=C4C)C5(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C3=O)CC2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is HRZBDUILNLBOGA-ZILAOQACSA-N. The full InChI is InChI=1S/C95H117N13O26S/c1-51-65(45-95(128)79(133-88(126)59-29-18-11-19-30-59)77-93(7,67(111)44-68-94(77,50-129-68)134-53(3)110)78(117)75(130-52(2)109)73(51)91(95,4)5)131-89(127)76(74(56-25-14-9-15-26-56)107-82(120)57-27-16-10-17-28-57)132-72(116)37-38-92(6,49-96)60(80(97)118)48-135-66-43-70(113)108(87(66)125)47-55-33-35-58(36-34-55)81(119)100-39-21-20-31-62-84(122)104-61(32-22-40-101-90(98)99)83(121)102-46-69(112)103-64(42-71(114)115)86(124)106-63(85(123)105-62)41-54-23-12-8-13-24-54/h8-19,23-30,55,58,60-68,74-77,79,111,128H,20-22,31-48,50H2,1-7H3,(H2,97,118)(H,100,119)(H,102,121)(H,103,112)(H,104,122)(H,105,123)(H,106,124)(H,107,120)(H,114,115)(H4,98,99,101)/t55?,58?,60?,61?,62?,63?,64?,65-,66?,67-,68+,74-,75+,76+,77-,79-,92?,93+,94-,95+/m0/s1.

What are the key properties of 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1889.11 g/mol, XLogP of 2.70, 35 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[4-[[4-[[3-[6-[(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-2-carbamoyl-3-cyano-3-methyl-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]butyl]-5-benzyl-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 155636509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).