ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate

C49H73N9O13S7 — CID 165045618

About ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate

ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate (PubChem CID 165045618) has the molecular formula C49H73N9O13S7 and a molecular weight of 1220.64 g/mol. Its IUPAC name is ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate
• PubChem CID: 165045618
• Molecular Formula: C49H73N9O13S7
• Molecular Weight: 1220.64 g/mol
• Exact Mass: 1219.34
• IUPAC Name: ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate
• SMILES: CCOC(=O)CCC1NC2CSSCC3N[C@@H]([C@@H](C)O)C(=O)NCC(=O)C(C)CSSCC(C(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(CSSCC(=O)[C@H](CS)N2)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(C)C3=O
• InChI: InChI=1S/C49H73N9O13S7/c1-5-71-42(64)13-12-31-46(67)57-32(15-28-8-10-29(60)11-9-28)45(66)30-20-74-73-19-25(2)38(61)17-51-48(69)43(27(4)59)56-36-22-76-78-24-41(54-31)55-34(18-72)39(62)23-77-75-21-35(30)53-33(16-40(50)63)49(70)58-14-6-7-37(58)47(68)52-26(3)44(36)65/h8-11,25-27,30-37,41,43,53-56,59-60,72H,5-7,12-24H2,1-4H3,(H2,50,63)(H,51,69)(H,52,68)(H,57,67)/t25?,26?,27-,30?,31?,32+,33+,34+,35?,36?,37+,41?,43+/m1/s1
• InChIKey: OVQAUAFPZNAVHZ-GCMUZQLNSA-N
• XLogP: 0.17
• TPSA: 333.86 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.64
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

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 ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate?

The IUPAC name of ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate (CID 165045618) is ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate.

What is the SMILES notation for ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate?

The canonical SMILES for ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate is CCOC(=O)CCC1NC2CSSCC3N[C@@H]([C@@H](C)O)C(=O)NCC(=O)C(C)CSSCC(C(=O)[C@H](Cc4ccc(O)cc4)NC1=O)C(CSSCC(=O)[C@H](CS)N2)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NC(C)C3=O.

What is the InChIKey of ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate?

The InChIKey is OVQAUAFPZNAVHZ-GCMUZQLNSA-N. The full InChI is InChI=1S/C49H73N9O13S7/c1-5-71-42(64)13-12-31-46(67)57-32(15-28-8-10-29(60)11-9-28)45(66)30-20-74-73-19-25(2)38(61)17-51-48(69)43(27(4)59)56-36-22-76-78-24-41(54-31)55-34(18-72)39(62)23-77-75-21-35(30)53-33(16-40(50)63)49(70)58-14-6-7-37(58)47(68)52-26(3)44(36)65/h8-11,25-27,30-37,41,43,53-56,59-60,72H,5-7,12-24H2,1-4H3,(H2,50,63)(H,51,69)(H,52,68)(H,57,67)/t25?,26?,27-,30?,31?,32+,33+,34+,35?,36?,37+,41?,43+/m1/s1.

What are the key properties of ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate?

ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate has a molecular weight of 1220.64 g/mol, XLogP of 0.17, 10 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(6S,12S,20R,27S,39S)-12-(2-amino-2-oxoethyl)-39-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-3,34-dimethyl-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]propanoate is sourced from PubChem (CID 165045618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).