2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

C89H120N20O23S — CID 130416050

About 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (PubChem CID 130416050) has the molecular formula C89H120N20O23S and a molecular weight of 1870.12 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid
• PubChem CID: 130416050
• Molecular Formula: C89H120N20O23S
• Molecular Weight: 1870.12 g/mol
• Exact Mass: 1868.86
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid
• SMILES: CCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC(=O)[C@H](CCOC=O)NC(=O)[C@H](CCCC)N(C)C1=O
• InChI: InChI=1S/C89H120N20O23S/c1-8-10-19-61-86(128)107(7)70(22-11-9-2)83(125)97-60(28-30-132-47-111)78(120)105-69(77(119)94-41-73(90)114)44-133-45-74(115)96-66(32-50-24-26-54(112)27-25-50)87(129)106(6)49(5)76(118)102-67(37-75(116)117)88(130)108-29-16-23-71(108)84(126)101-64(35-53-40-91-46-95-53)81(123)103-65(31-48(3)4)89(131)109-42-55(113)36-72(109)85(127)100-63(34-52-39-93-59-21-15-13-18-57(52)59)80(122)104-68(43-110)82(124)99-62(79(121)98-61)33-51-38-92-58-20-14-12-17-56(51)58/h12-15,17-18,20-21,24-27,38-40,46-49,55,60-72,92-93,110,112-113H,8-11,16,19,22-23,28-37,41-45H2,1-7H3,(H2,90,114)(H,91,95)(H,94,119)(H,96,115)(H,97,125)(H,98,121)(H,99,124)(H,100,127)(H,101,126)(H,102,118)(H,103,123)(H,104,122)(H,105,120)(H,116,117)/t49-,55+,60-,61+,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-/m0/s1
• InChIKey: GZEYLJZBXRZHRG-ZWIVYIGNSA-N
• XLogP: -2.37
• TPSA: 628.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.12
LogP ≤ 5	-2.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid (CID 130416050) is 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid is CCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC(=O)[C@H](CCOC=O)NC(=O)[C@H](CCCC)N(C)C1=O.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

The InChIKey is GZEYLJZBXRZHRG-ZWIVYIGNSA-N. The full InChI is InChI=1S/C89H120N20O23S/c1-8-10-19-61-86(128)107(7)70(22-11-9-2)83(125)97-60(28-30-132-47-111)78(120)105-69(77(119)94-41-73(90)114)44-133-45-74(115)96-66(32-50-24-26-54(112)27-25-50)87(129)106(6)49(5)76(118)102-67(37-75(116)117)88(130)108-29-16-23-71(108)84(126)101-64(35-53-40-91-46-95-53)81(123)103-65(31-48(3)4)89(131)109-42-55(113)36-72(109)85(127)100-63(34-52-39-93-59-21-15-13-18-57(52)59)80(122)104-68(43-110)82(124)99-62(79(121)98-61)33-51-38-92-58-20-14-12-17-56(51)58/h12-15,17-18,20-21,24-27,38-40,46-49,55,60-72,92-93,110,112-113H,8-11,16,19,22-23,28-37,41-45H2,1-7H3,(H2,90,114)(H,91,95)(H,94,119)(H,96,115)(H,97,125)(H,98,121)(H,99,124)(H,100,127)(H,101,126)(H,102,118)(H,103,123)(H,104,122)(H,105,120)(H,116,117)/t49-,55+,60-,61+,62-,63-,64-,65-,66-,67-,68-,69?,70-,71-,72-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid has a molecular weight of 1870.12 g/mol, XLogP of -2.37, 26 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,30S,33S,36R,39S,42S,45S,48S,50R)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-30-(2-formyloxyethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid is sourced from PubChem (CID 130416050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).