4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

C113H193N7O35S7V — CID 157347704

About 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)

4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (PubChem CID 157347704) has the molecular formula C113H193N7O35S7V and a molecular weight of 2485.21 g/mol. Its IUPAC name is 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

Molecular Properties

• Compound Name: 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• PubChem CID: 157347704
• Molecular Formula: C113H193N7O35S7V
• Molecular Weight: 2485.21 g/mol
• Exact Mass: 2483.10
• IUPAC Name: 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)
• SMILES: CC(=O)[CH-]CSSC[C@H](C)C(C)=O.CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)N[C@@H](CSSCC(CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S)C(C)=O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2]
• InChI: InChI=1S/C104H164N6O33S5.C9H15O2S2.H2N.V.6H2/c1-5-78(28-20-22-46-105-96(120)69-141-63-59-137-55-49-108-97(121)70-140-62-56-134-50-26-31-84(112)39-44-89(103(131)132)109-94(118)33-19-15-11-7-9-13-17-25-53-143-88-42-36-80(37-43-88)100(125)126)98(122)110-90(74-148-147-73-83(77(4)111)66-91(115)75(2)71-145-146-72-76(3)104(133)144)92(116)65-81(101(127)128)29-21-23-47-106-95(119)68-139-61-57-135-51-27-32-86(114)67-138-60-58-136-54-48-107-93(117)45-38-82(102(129)130)64-85(113)30-18-14-10-6-8-12-16-24-52-142-87-40-34-79(35-41-87)99(123)124;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;/h34-37,40-43,75-76,78,81-83,89-90H,5-33,38-39,44-74H2,1-4H3,(H,105,120)(H,106,119)(H,107,117)(H,108,121)(H,109,118)(H,110,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,144);4,7H,5-6H2,1-3H3;1H2;;6*1H/q;2*-1;+2;;;;;;/t75-,76-,78-,81+,82+,83?,89-,90-;7-;;;;;;;;/m00......../s1
• InChIKey: BHDZLRZYFZCDAW-SJGFALAGSA-N
• XLogP: 17.39
• TPSA: 640.53 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 110
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2485.21
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The IUPAC name of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) (CID 157347704) is 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+).

What is the SMILES notation for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The canonical SMILES for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is CC(=O)[CH-]CSSC[C@H](C)C(C)=O.CC[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)N[C@@H](CSSCC(CC(=O)[C@@H](C)CSSC[C@H](C)C(=O)S)C(C)=O)C(=O)C[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[NH2-].[V+2].

What is the InChIKey of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

The InChIKey is BHDZLRZYFZCDAW-SJGFALAGSA-N. The full InChI is InChI=1S/C104H164N6O33S5.C9H15O2S2.H2N.V.6H2/c1-5-78(28-20-22-46-105-96(120)69-141-63-59-137-55-49-108-97(121)70-140-62-56-134-50-26-31-84(112)39-44-89(103(131)132)109-94(118)33-19-15-11-7-9-13-17-25-53-143-88-42-36-80(37-43-88)100(125)126)98(122)110-90(74-148-147-73-83(77(4)111)66-91(115)75(2)71-145-146-72-76(3)104(133)144)92(116)65-81(101(127)128)29-21-23-47-106-95(119)68-139-61-57-135-51-27-32-86(114)67-138-60-58-136-54-48-107-93(117)45-38-82(102(129)130)64-85(113)30-18-14-10-6-8-12-16-24-52-142-87-40-34-79(35-41-87)99(123)124;1-7(9(3)11)6-13-12-5-4-8(2)10;;;;;;;;/h34-37,40-43,75-76,78,81-83,89-90H,5-33,38-39,44-74H2,1-4H3,(H,105,120)(H,106,119)(H,107,117)(H,108,121)(H,109,118)(H,110,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,144);4,7H,5-6H2,1-3H3;1H2;;6*1H/q;2*-1;+2;;;;;;/t75-,76-,78-,81+,82+,83?,89-,90-;7-;;;;;;;;/m00......../s1.

What are the key properties of 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+)?

4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) has a molecular weight of 2485.21 g/mol, XLogP of 17.39, 110 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(13R)-16-[2-[2-[5-[2-[2-[[(5R,8R)-9-[[(2R,5R)-2-acetyl-5-methyl-6-[[(2S)-2-methyl-3-oxo-3-sulfanylpropyl]disulfanyl]-4-oxohexyl]disulfanyl]-5-carboxy-8-[[(2S)-6-[[2-[2-[2-[[2-[2-[(7S)-7-carboxy-7-[11-(4-carboxyphenoxy)undecanoylamino]-4-oxoheptoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-ethylhexanoyl]amino]-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-13-carboxy-11,16-dioxohexadecoxy]benzoic acid;azanide;(3R)-3-methyl-4-(3-oxobutyldisulfanyl)butan-2-one;molecular hydrogen;vanadium(2+) is sourced from PubChem (CID 157347704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).