3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid

C56H78N10O16S7 — CID 131979511

About 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid

3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid (PubChem CID 131979511) has the molecular formula C56H78N10O16S7 and a molecular weight of 1371.76 g/mol. Its IUPAC name is 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid
• PubChem CID: 131979511
• Molecular Formula: C56H78N10O16S7
• Molecular Weight: 1371.76 g/mol
• Exact Mass: 1370.36
• IUPAC Name: 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid
• SMILES: COC(=O)C(Cc1ccc(O)cc1)NC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CSSCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSSCC(=O)[C@H](CS)N3
• InChI: InChI=1S/C56H78N10O16S7/c1-28-50(75)42-25-87-89-27-47-62-35(14-15-48(73)74)52(77)65-36(17-30-6-10-32(68)11-7-30)51(76)34(40(23-85-88-26-45(71)39(21-83)63-47)60-37(19-46(57)72)55(80)66-16-4-5-43(66)53(78)59-28)22-84-86-24-41(44(70)20-58-54(79)49(64-42)29(2)67)61-38(56(81)82-3)18-31-8-12-33(69)13-9-31/h6-13,28-29,34-43,47,49,60-64,67-69,83H,4-5,14-27H2,1-3H3,(H2,57,72)(H,58,79)(H,59,78)(H,65,77)(H,73,74)/t28-,29+,34?,35-,36-,37-,38?,39-,40?,41?,42?,43-,47?,49-/m0/s1
• InChIKey: QRTRLMALOTUIPM-HQARWFFSSA-N
• XLogP: -0.50
• TPSA: 403.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.76
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid (CID 131979511) is 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid is COC(=O)C(Cc1ccc(O)cc1)NC1CSSCC2C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(=O)O)NC3CSSCC(N[C@@H]([C@@H](C)O)C(=O)NCC1=O)C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC2CSSCC(=O)[C@H](CS)N3.

What is the InChIKey of 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid?

The InChIKey is QRTRLMALOTUIPM-HQARWFFSSA-N. The full InChI is InChI=1S/C56H78N10O16S7/c1-28-50(75)42-25-87-89-27-47-62-35(14-15-48(73)74)52(77)65-36(17-30-6-10-32(68)11-7-30)51(76)34(40(23-85-88-26-45(71)39(21-83)63-47)60-37(19-46(57)72)55(80)66-16-4-5-43(66)53(78)59-28)22-84-86-24-41(44(70)20-58-54(79)49(64-42)29(2)67)61-38(56(81)82-3)18-31-8-12-33(69)13-9-31/h6-13,28-29,34-43,47,49,60-64,67-69,83H,4-5,14-27H2,1-3H3,(H2,57,72)(H,58,79)(H,59,78)(H,65,77)(H,73,74)/t28-,29+,34?,35-,36-,37-,38?,39-,40?,41?,42?,43-,47?,49-/m0/s1.

What are the key properties of 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid?

3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid has a molecular weight of 1371.76 g/mol, XLogP of -0.50, 14 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,12S,20R,24S,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-34-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-27-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,11,19,25,28,35,38-octaoxo-20-(sulfanylmethyl)-16,17,31,32,42,43-hexathia-4,10,13,21,23,26,37,40-octazatetracyclo[20.18.4.06,10.014,29]tetratetracontan-24-yl]propanoic acid is sourced from PubChem (CID 131979511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).