3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

C91H113F4N17O22S — CID 130416173

About 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (PubChem CID 130416173) has the molecular formula C91H113F4N17O22S and a molecular weight of 1905.06 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• PubChem CID: 130416173
• Molecular Formula: C91H113F4N17O22S
• Molecular Weight: 1905.06 g/mol
• Exact Mass: 1903.79
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C
• InChI: InChI=1S/C91H113F4N17O22S/c1-7-8-18-68-90(132)112-44-56(114)40-70(112)85(127)105-65(41-76(119)120)83(125)107-78(48(2)3)91(133)109(5)69(37-49-14-10-9-11-15-49)84(126)102-62(27-28-75(117)118)88(130)111-31-32-134-45-72(111)86(128)104-64(39-53-42-98-60-17-13-12-16-57(53)60)82(124)103-63(35-50-21-25-55(113)26-22-50)81(123)101-61(29-30-96)80(122)106-67(79(121)99-43-73(97)115)46-135-47-74(116)100-66(36-52-33-58(93)77(95)59(94)34-52)87(129)110(6)71(89(131)108(68)4)38-51-19-23-54(92)24-20-51/h9-17,19-26,33-34,42,48,56,61-72,78,98,113-114H,7-8,18,27-32,35-41,43-47,96H2,1-6H3,(H2,97,115)(H,99,121)(H,100,116)(H,101,123)(H,102,126)(H,103,124)(H,104,128)(H,105,127)(H,106,122)(H,107,125)(H,117,118)(H,119,120)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,78+/m1/s1
• InChIKey: QGTRYFNINOAVEC-QNARRSSXSA-N
• XLogP: -0.63
• TPSA: 572.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.06
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid (CID 130416173) is 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCOC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccc(F)cc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

The InChIKey is QGTRYFNINOAVEC-QNARRSSXSA-N. The full InChI is InChI=1S/C91H113F4N17O22S/c1-7-8-18-68-90(132)112-44-56(114)40-70(112)85(127)105-65(41-76(119)120)83(125)107-78(48(2)3)91(133)109(5)69(37-49-14-10-9-11-15-49)84(126)102-62(27-28-75(117)118)88(130)111-31-32-134-45-72(111)86(128)104-64(39-53-42-98-60-17-13-12-16-57(53)60)82(124)103-63(35-50-21-25-55(113)26-22-50)81(123)101-61(29-30-96)80(122)106-67(79(121)99-43-73(97)115)46-135-47-74(116)100-66(36-52-33-58(93)77(95)59(94)34-52)87(129)110(6)71(89(131)108(68)4)38-51-19-23-54(92)24-20-51/h9-17,19-26,33-34,42,48,56,61-72,78,98,113-114H,7-8,18,27-32,35-41,43-47,96H2,1-6H3,(H2,97,115)(H,99,121)(H,100,116)(H,101,123)(H,102,126)(H,103,124)(H,104,128)(H,105,127)(H,106,122)(H,107,125)(H,117,118)(H,119,120)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72-,78+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid has a molecular weight of 1905.06 g/mol, XLogP of -0.63, 24 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-36-(2-aminoethyl)-33-[(2-amino-2-oxoethyl)carbamoyl]-6-benzyl-21-butyl-12-(carboxymethyl)-24-[(4-fluorophenyl)methyl]-17-hydroxy-39-[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-47-oxa-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130416173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).