2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid

C93H116N16O19S2 — CID 146239319

About 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid

2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid (PubChem CID 146239319) has the molecular formula C93H116N16O19S2 and a molecular weight of 1826.18 g/mol. Its IUPAC name is 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid
• PubChem CID: 146239319
• Molecular Formula: C93H116N16O19S2
• Molecular Weight: 1826.18 g/mol
• Exact Mass: 1824.80
• IUPAC Name: 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C2OC2N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C93H116N16O19S2/c1-9-10-30-73-91(126)105(5)49-78(113)98-70(46-80(115)116)83(118)97-55(4)89(124)107(7)74(43-57-24-16-12-17-25-57)87(122)100-66(40-59-31-35-62(110)36-32-59)81-93(128-81)109-53-130-51-76(109)88(123)103-69(45-61-47-95-65-29-21-20-28-64(61)65)86(121)102-68(41-60-33-37-63(111)38-34-60)85(120)101-67(39-54(2)3)84(119)104-72(82(117)96-48-77(94)112)50-129-52-79(114)99-71(42-56-22-14-11-15-23-56)90(125)108(8)75(92(127)106(73)6)44-58-26-18-13-19-27-58/h11-29,31-38,47,54-55,66-76,81,93,95,110-111H,9-10,30,39-46,48-53H2,1-8H3,(H2,94,112)(H,96,117)(H,97,118)(H,98,113)(H,99,114)(H,100,122)(H,101,120)(H,102,121)(H,103,123)(H,104,119)(H,115,116)/t55-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75?,76?,81?,93?/m0/s1
• InChIKey: ACXHEWGSOVBFBV-SQGIBNJQSA-N
• XLogP: 2.33
• TPSA: 495.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.18
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid?

The IUPAC name of 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid (CID 146239319) is 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid.

What is the SMILES notation for 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid?

The canonical SMILES for 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C2OC2N2CSCC2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid?

The InChIKey is ACXHEWGSOVBFBV-SQGIBNJQSA-N. The full InChI is InChI=1S/C93H116N16O19S2/c1-9-10-30-73-91(126)105(5)49-78(113)98-70(46-80(115)116)83(118)97-55(4)89(124)107(7)74(43-57-24-16-12-17-25-57)87(122)100-66(40-59-31-35-62(110)36-32-59)81-93(128-81)109-53-130-51-76(109)88(123)103-69(45-61-47-95-65-29-21-20-28-64(61)65)86(121)102-68(41-60-33-37-63(111)38-34-60)85(120)101-67(39-54(2)3)84(119)104-72(82(117)96-48-77(94)112)50-129-52-79(114)99-71(42-56-22-14-11-15-23-56)90(125)108(8)75(92(127)106(73)6)44-58-26-18-13-19-27-58/h11-29,31-38,47,54-55,66-76,81,93,95,110-111H,9-10,30,39-46,48-53H2,1-8H3,(H2,94,112)(H,96,117)(H,97,118)(H,98,113)(H,99,114)(H,100,122)(H,101,120)(H,102,121)(H,103,123)(H,104,119)(H,115,116)/t55-,66-,67-,68-,69-,70-,71-,72-,73-,74?,75?,76?,81?,93?/m0/s1.

What are the key properties of 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid?

2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid has a molecular weight of 1826.18 g/mol, XLogP of 2.33, 22 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S,14S,20S,26S,32R,35S,38S,41S)-32-[(2-amino-2-oxoethyl)carbamoyl]-8,23,26-tribenzyl-20-butyl-5,38-bis[(4-hydroxyphenyl)methyl]-41-(1H-indol-3-ylmethyl)-9,11,18,21,24-pentamethyl-35-(2-methylpropyl)-7,10,13,16,19,22,25,28,34,37,40,43-dodecaoxo-3-oxa-30,46-dithia-1,6,9,12,15,18,21,24,27,33,36,39,42-tridecazatricyclo[42.3.0.02,4]heptatetracontan-14-yl]acetic acid is sourced from PubChem (CID 146239319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).