3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide

C88H111N13O24S3 — CID 165009209

About 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide (PubChem CID 165009209) has the molecular formula C88H111N13O24S3 and a molecular weight of 1831.12 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
• PubChem CID: 165009209
• Molecular Formula: C88H111N13O24S3
• Molecular Weight: 1831.12 g/mol
• Exact Mass: 1829.70
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide
• SMILES: CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O
• InChI: InChI=1S/C87H111N13O22S3.CO2/c1-9-60-80(116)97-65(37-72(107)108)84(120)96-62(31-48-16-11-10-12-17-48)81(117)95-63(32-49-22-24-57(101)25-23-49)82(118)98-66(38-73(109)110)85(121)100-74(87(6,7)8)69(103)35-56(75(89)111)42-123-39-50-28-51-30-52(29-50)41-125-44-67(86(122)92-60)99-77(113)46(4)90-78(114)55(33-54-20-15-19-53-18-13-14-21-58(53)54)34-68(102)61(26-27-71(105)106)93-83(119)64(36-70(88)104)94-76(112)47(5)91-79(115)59(45(2)3)43-124-40-51;2-1-3/h10-25,28-30,45-47,55-56,59-67,74,101H,9,26-27,31-44H2,1-8H3,(H2,88,104)(H2,89,111)(H,90,114)(H,91,115)(H,92,122)(H,93,119)(H,94,112)(H,95,117)(H,96,120)(H,97,116)(H,98,118)(H,99,113)(H,100,121)(H,105,106)(H,107,108)(H,109,110);/t46-,47-,55-,56+,59-,60+,61+,62+,63+,64+,65+,66+,67+,74-;/m1./s1
• InChIKey: JKZUNTBGICWZDH-GPXCYCJCSA-N
• XLogP: 1.84
• TPSA: 606.69 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.12
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide?

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide (CID 165009209) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide.

What is the SMILES notation for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide?

The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide is CC[C@@H]1NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C)C(=O)N2)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC1=O.O=C=O.

What is the InChIKey of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide?

The InChIKey is JKZUNTBGICWZDH-GPXCYCJCSA-N. The full InChI is InChI=1S/C87H111N13O22S3.CO2/c1-9-60-80(116)97-65(37-72(107)108)84(120)96-62(31-48-16-11-10-12-17-48)81(117)95-63(32-49-22-24-57(101)25-23-49)82(118)98-66(38-73(109)110)85(121)100-74(87(6,7)8)69(103)35-56(75(89)111)42-123-39-50-28-51-30-52(29-50)41-125-44-67(86(122)92-60)99-77(113)46(4)90-78(114)55(33-54-20-15-19-53-18-13-14-21-58(53)54)34-68(102)61(26-27-71(105)106)93-83(119)64(36-70(88)104)94-76(112)47(5)91-79(115)59(45(2)3)43-124-40-51;2-1-3/h10-25,28-30,45-47,55-56,59-67,74,101H,9,26-27,31-44H2,1-8H3,(H2,88,104)(H2,89,111)(H,90,114)(H,91,115)(H,92,122)(H,93,119)(H,94,112)(H,95,117)(H,96,120)(H,97,116)(H,98,118)(H,99,113)(H,100,121)(H,105,106)(H,107,108)(H,109,110);/t46-,47-,55-,56+,59-,60+,61+,62+,63+,64+,65+,66+,67+,74-;/m1./s1.

What are the key properties of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide?

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide has a molecular weight of 1831.12 g/mol, XLogP of 1.84, 18 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-propan-2-yl-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid;carbon dioxide is sourced from PubChem (CID 165009209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).