2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C109H140N20O33 — CID 22835381

About 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 22835381) has the molecular formula C109H140N20O33 and a molecular weight of 2258.43 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 22835381
• Molecular Formula: C109H140N20O33
• Molecular Weight: 2258.43 g/mol
• Exact Mass: 2256.99
• IUPAC Name: 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCO[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C109H140N20O33/c1-57-76(53-109(156)91(161-102(154)64-26-14-9-15-27-64)89-107(6,77(134)52-78-108(89,56-158-78)162-59(3)131)90(143)87(159-58(2)130)85(57)106(109,4)5)160-103(155)88(86(62-22-10-7-11-23-62)129-92(144)63-24-12-8-13-25-63)157-47-42-80(136)120-71(93(145)115-44-19-17-29-70-97(149)124-68(31-21-46-117-105(112)113)95(147)119-55-82(138)122-75(51-84(141)142)101(153)128-73(99(151)126-70)49-61-34-38-66(133)39-35-61)40-41-79(135)114-43-18-16-28-69-96(148)123-67(30-20-45-116-104(110)111)94(146)118-54-81(137)121-74(50-83(139)140)100(152)127-72(98(150)125-69)48-60-32-36-65(132)37-33-60/h7-15,22-27,32-39,67-78,86-89,91,132-134,156H,16-21,28-31,40-56H2,1-6H3,(H,114,135)(H,115,145)(H,118,146)(H,119,147)(H,120,136)(H,121,137)(H,122,138)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,144)(H,139,140)(H,141,142)(H4,110,111,116)(H4,112,113,117)/t67-,68-,69-,70-,71?,72+,73+,74-,75-,76-,77-,78+,86-,87+,88+,89?,91?,107+,108-,109+/m0/s1
• InChIKey: YUHVDRZERRVMDC-AAUCDIPJSA-N
• XLogP: -2.50
• TPSA: 827.45 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.43
LogP ≤ 5	-2.50
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	33

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-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 22835381) is 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCC(NC(=O)CCO[C@@H](C(=O)O[C@H]2C[C@@]3(O)C(OC(=O)c4ccccc4)C4[C@](C)(C(=O)[C@H](OC(C)=O)C(=C2C)C3(C)C)[C@@H](O)C[C@H]2OC[C@@]42OC(C)=O)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is YUHVDRZERRVMDC-AAUCDIPJSA-N. The full InChI is InChI=1S/C109H140N20O33/c1-57-76(53-109(156)91(161-102(154)64-26-14-9-15-27-64)89-107(6,77(134)52-78-108(89,56-158-78)162-59(3)131)90(143)87(159-58(2)130)85(57)106(109,4)5)160-103(155)88(86(62-22-10-7-11-23-62)129-92(144)63-24-12-8-13-25-63)157-47-42-80(136)120-71(93(145)115-44-19-17-29-70-97(149)124-68(31-21-46-117-105(112)113)95(147)119-55-82(138)122-75(51-84(141)142)101(153)128-73(99(151)126-70)49-61-34-38-66(133)39-35-61)40-41-79(135)114-43-18-16-28-69-96(148)123-67(30-20-45-116-104(110)111)94(146)118-54-81(137)121-74(50-83(139)140)100(152)127-72(98(150)125-69)48-60-32-36-65(132)37-33-60/h7-15,22-27,32-39,67-78,86-89,91,132-134,156H,16-21,28-31,40-56H2,1-6H3,(H,114,135)(H,115,145)(H,118,146)(H,119,147)(H,120,136)(H,121,137)(H,122,138)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,144)(H,139,140)(H,141,142)(H4,110,111,116)(H4,112,113,117)/t67-,68-,69-,70-,71?,72+,73+,74-,75-,76-,77-,78+,86-,87+,88+,89?,91?,107+,108-,109+/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 2258.43 g/mol, XLogP of -2.50, 45 rotatable bonds, 26 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-8-[4-[[4-[3-[(1S,2R)-1-benzamido-3-[[(1S,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]oxypropanoylamino]-5-[4-[(2S,5S,11S,14R)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 22835381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).