2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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

C88H125N19O20S — CID 121390271

About 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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 121390271) has the molecular formula C88H125N19O20S and a molecular weight of 1801.15 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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: 121390271
• Molecular Formula: C88H125N19O20S
• Molecular Weight: 1801.15 g/mol
• Exact Mass: 1799.91
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H125N19O20S/c1-11-13-25-68-81(120)95-59(35-48(3)4)77(116)102-67(76(115)93-44-72(90)110)46-128-47-73(111)94-62(37-51-29-31-54(109)32-30-51)84(123)103(8)50(7)75(114)97-64(40-74(112)113)87(126)107-34-20-28-70(107)83(122)100-65(41-89)79(118)98-61(36-49(5)6)86(125)106-33-19-27-69(106)82(121)96-60(38-52-42-91-57-23-17-15-21-55(52)57)78(117)101-66(45-108)80(119)99-63(39-53-43-92-58-24-18-16-22-56(53)58)85(124)105(10)71(26-14-12-2)88(127)104(68)9/h15-18,21-24,29-32,42-43,48-50,59-71,91-92,108-109H,11-14,19-20,25-28,33-41,44-47,89H2,1-10H3,(H2,90,110)(H,93,115)(H,94,111)(H,95,120)(H,96,121)(H,97,114)(H,98,118)(H,99,119)(H,100,122)(H,101,117)(H,102,116)(H,112,113)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: PBNMYAPUIAZHHG-BYUPMXPTSA-N
• XLogP: -0.52
• TPSA: 571.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.15
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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 121390271) is 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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 PBNMYAPUIAZHHG-BYUPMXPTSA-N. The full InChI is InChI=1S/C88H125N19O20S/c1-11-13-25-68-81(120)95-59(35-48(3)4)77(116)102-67(76(115)93-44-72(90)110)46-128-47-73(111)94-62(37-51-29-31-54(109)32-30-51)84(123)103(8)50(7)75(114)97-64(40-74(112)113)87(126)107-34-20-28-70(107)83(122)100-65(41-89)79(118)98-61(36-49(5)6)86(125)106-33-19-27-69(106)82(121)96-60(38-52-42-91-57-23-17-15-21-55(52)57)78(117)101-66(45-108)80(119)99-63(39-53-43-92-58-24-18-16-22-56(53)58)85(124)105(10)71(26-14-12-2)88(127)104(68)9/h15-18,21-24,29-32,42-43,48-50,59-71,91-92,108-109H,11-14,19-20,25-28,33-41,44-47,89H2,1-10H3,(H2,90,110)(H,93,115)(H,94,111)(H,95,120)(H,96,121)(H,97,114)(H,98,118)(H,99,119)(H,100,122)(H,101,117)(H,102,116)(H,112,113)/t50-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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 1801.15 g/mol, XLogP of -0.52, 23 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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 121390271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).