3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid

C92H116F3N17O22S — CID 130420217

About 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid (PubChem CID 130420217) has the molecular formula C92H116F3N17O22S and a molecular weight of 1901.10 g/mol. Its IUPAC name is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid
• PubChem CID: 130420217
• Molecular Formula: C92H116F3N17O22S
• Molecular Weight: 1901.10 g/mol
• Exact Mass: 1899.82
• IUPAC Name: 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2CCC[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)N2C[C@H](O)C[C@@H]2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN)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(O)cc2)C(=O)N1C
• InChI: InChI=1S/C92H116F3N17O22S/c1-7-8-21-70-91(133)111-34-15-22-69(111)85(127)105-66(43-77(120)121)84(126)107-79(49(2)3)92(134)109(5)71(39-50-16-10-9-11-17-50)86(128)102-63(31-32-76(118)119)89(131)112-46-57(115)42-72(112)87(129)104-65(41-54-44-98-61-19-13-12-18-58(54)61)83(125)103-64(37-51-23-27-55(113)28-24-51)82(124)101-62(20-14-33-96)81(123)106-68(80(122)99-45-74(97)116)47-135-48-75(117)100-67(38-53-35-59(93)78(95)60(94)36-53)88(130)110(6)73(90(132)108(70)4)40-52-25-29-56(114)30-26-52/h9-13,16-19,23-30,35-36,44,49,57,62-73,79,98,113-115H,7-8,14-15,20-22,31-34,37-43,45-48,96H2,1-6H3,(H2,97,116)(H,99,122)(H,100,117)(H,101,124)(H,102,128)(H,103,125)(H,104,129)(H,105,127)(H,106,123)(H,107,126)(H,118,119)(H,120,121)/t57-,62+,63+,64+,65?,66+,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1
• InChIKey: GKHRMBNFFJXXJI-OHPDQSTKSA-N
• XLogP: 0.09
• TPSA: 583.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.10
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	17
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,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid (CID 130420217) is 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N2CCC[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)N2C[C@H](O)C[C@@H]2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN)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(O)cc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

The InChIKey is GKHRMBNFFJXXJI-OHPDQSTKSA-N. The full InChI is InChI=1S/C92H116F3N17O22S/c1-7-8-21-70-91(133)111-34-15-22-69(111)85(127)105-66(43-77(120)121)84(126)107-79(49(2)3)92(134)109(5)71(39-50-16-10-9-11-17-50)86(128)102-63(31-32-76(118)119)89(131)112-46-57(115)42-72(112)87(129)104-65(41-54-44-98-61-19-13-12-18-58(54)61)83(125)103-64(37-51-23-27-55(113)28-24-51)82(124)101-62(20-14-33-96)81(123)106-68(80(122)99-45-74(97)116)47-135-48-75(117)100-67(38-53-35-59(93)78(95)60(94)36-53)88(130)110(6)73(90(132)108(70)4)40-52-25-29-56(114)30-26-52/h9-13,16-19,23-30,35-36,44,49,57,62-73,79,98,113-115H,7-8,14-15,20-22,31-34,37-43,45-48,96H2,1-6H3,(H2,97,116)(H,99,122)(H,100,117)(H,101,124)(H,102,128)(H,103,125)(H,104,129)(H,105,127)(H,106,123)(H,107,126)(H,118,119)(H,120,121)/t57-,62+,63+,64+,65?,66+,67+,68+,69-,70+,71+,72-,73+,79+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid?

3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid has a molecular weight of 1901.10 g/mol, XLogP of 0.09, 25 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,45R,47R)-33-[(2-amino-2-oxoethyl)carbamoyl]-36-(3-aminopropyl)-6-benzyl-21-butyl-12-(carboxymethyl)-47-hydroxy-24,39-bis[(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]-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-3-yl]propanoic acid is sourced from PubChem (CID 130420217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).