4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride

C113H184ClN29O26 — CID 90666243

About 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride

4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride (PubChem CID 90666243) has the molecular formula C113H184ClN29O26 and a molecular weight of 2400.34 g/mol. Its IUPAC name is 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride.

Molecular Properties

• Compound Name: 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride
• PubChem CID: 90666243
• Molecular Formula: C113H184ClN29O26
• Molecular Weight: 2400.34 g/mol
• Exact Mass: 2398.37
• IUPAC Name: 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride
• SMILES: Cl.[H]/N=C(/N)NCCCN(CCCCCC(=O)O[C@H](COC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])[C@H](OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])[C@H](CO)OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])CCCN/C(N)=N/[H]
• InChI: InChI=1S/C113H183N29O26.ClH/c1-73-79(69-113(157)98(167-100(155)78-40-18-9-19-41-78)96-111(6,82(146)68-83-112(96,72-159-83)168-75(3)145)97(153)94(160-74(2)144)90(73)110(113,4)5)163-101(156)95(91(76-36-14-7-15-37-76)138-99(154)77-38-16-8-17-39-77)166-89(152)47-46-84(147)158-71-81(162-86(149)43-21-11-25-57-140(62-30-50-132-104(118)119)63-31-51-133-105(120)121)93(165-88(151)45-23-13-27-59-142(66-34-54-136-108(126)127)67-35-55-137-109(128)129)92(164-87(150)44-22-12-26-58-141(64-32-52-134-106(122)123)65-33-53-135-107(124)125)80(70-143)161-85(148)42-20-10-24-56-139(60-28-48-130-102(114)115)61-29-49-131-103(116)117;/h7-9,14-19,36-41,79-83,91-96,98,143,146,157H,10-13,20-35,42-72H2,1-6H3,(H,138,154)(H4,114,115,130)(H4,116,117,131)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)(H4,128,129,137);1H/t79-,80-,81+,82-,83+,91-,92+,93+,94+,95+,96-,98-,111+,112-,113+;/m0./s1
• InChIKey: ZNICVJBGRMRYAM-ZKBAXMFKSA-N
• XLogP: 2.11
• TPSA: 887.25 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 38
• Rotatable Bonds: 80
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.34
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	38

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 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride?

The IUPAC name of 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride (CID 90666243) is 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride.

What is the SMILES notation for 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride?

The canonical SMILES for 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride is Cl.[H]/N=C(/N)NCCCN(CCCCCC(=O)O[C@H](COC(=O)CCC(=O)O[C@@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](NC(=O)c1ccccc1)c1ccccc1)[C@@H](OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])[C@H](OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])[C@H](CO)OC(=O)CCCCCN(CCCN/C(N)=N/[H])CCCN/C(N)=N/[H])CCCN/C(N)=N/[H].

What is the InChIKey of 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride?

The InChIKey is ZNICVJBGRMRYAM-ZKBAXMFKSA-N. The full InChI is InChI=1S/C113H183N29O26.ClH/c1-73-79(69-113(157)98(167-100(155)78-40-18-9-19-41-78)96-111(6,82(146)68-83-112(96,72-159-83)168-75(3)145)97(153)94(160-74(2)144)90(73)110(113,4)5)163-101(156)95(91(76-36-14-7-15-37-76)138-99(154)77-38-16-8-17-39-77)166-89(152)47-46-84(147)158-71-81(162-86(149)43-21-11-25-57-140(62-30-50-132-104(118)119)63-31-51-133-105(120)121)93(165-88(151)45-23-13-27-59-142(66-34-54-136-108(126)127)67-35-55-137-109(128)129)92(164-87(150)44-22-12-26-58-141(64-32-52-134-106(122)123)65-33-53-135-107(124)125)80(70-143)161-85(148)42-20-10-24-56-139(60-28-48-130-102(114)115)61-29-49-131-103(116)117;/h7-9,14-19,36-41,79-83,91-96,98,143,146,157H,10-13,20-35,42-72H2,1-6H3,(H,138,154)(H4,114,115,130)(H4,116,117,131)(H4,118,119,132)(H4,120,121,133)(H4,122,123,134)(H4,124,125,135)(H4,126,127,136)(H4,128,129,137);1H/t79-,80-,81+,82-,83+,91-,92+,93+,94+,95+,96-,98-,111+,112-,113+;/m0./s1.

What are the key properties of 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride?

4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride has a molecular weight of 2400.34 g/mol, XLogP of 2.11, 80 rotatable bonds, 28 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(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] 1-O-[(2R,3R,4R,5S)-2,3,4,5-tetrakis[6-[bis(3-carbamimidamidopropyl)amino]hexanoyloxy]-6-hydroxyhexyl] butanedioate;hydrochloride is sourced from PubChem (CID 90666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).