3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

C87H119N19O24S — CID 162086573

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (PubChem CID 162086573) has the molecular formula C87H119N19O24S and a molecular weight of 1847.08 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• PubChem CID: 162086573
• Molecular Formula: C87H119N19O24S
• Molecular Weight: 1847.08 g/mol
• Exact Mass: 1845.84
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)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](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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/C87H119N19O24S/c1-7-9-20-65-81(124)95-57(28-30-73(114)115)78(121)101-64(77(120)93-41-71(90)112)44-131-45-72(113)94-59(32-47-23-25-51(108)26-24-47)83(126)102(4)46(3)75(118)97-61(37-74(116)117)86(129)105-31-15-22-66(105)82(125)99-62(38-88)79(122)96-58(27-29-70(89)111)85(128)106-42-52(109)36-68(106)69(110)35-48(33-49-39-91-55-18-13-11-16-53(49)55)76(119)100-63(43-107)80(123)98-60(34-50-40-92-56-19-14-12-17-54(50)56)84(127)104(6)67(21-10-8-2)87(130)103(65)5/h11-14,16-19,23-26,39-40,46,48,52,57-68,91-92,107-109H,7-10,15,20-22,27-38,41-45,88H2,1-6H3,(H2,89,111)(H2,90,112)(H,93,120)(H,94,113)(H,95,124)(H,96,122)(H,97,118)(H,98,123)(H,99,125)(H,100,119)(H,101,121)(H,114,115)(H,116,117)/t46-,48+,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1
• InChIKey: ZDASHLJIAMJBAL-YTNHBODUSA-N
• XLogP: -3.43
• TPSA: 659.59 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.08
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid (CID 162086573) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)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](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[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 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

The InChIKey is ZDASHLJIAMJBAL-YTNHBODUSA-N. The full InChI is InChI=1S/C87H119N19O24S/c1-7-9-20-65-81(124)95-57(28-30-73(114)115)78(121)101-64(77(120)93-41-71(90)112)44-131-45-72(113)94-59(32-47-23-25-51(108)26-24-47)83(126)102(4)46(3)75(118)97-61(37-74(116)117)86(129)105-31-15-22-66(105)82(125)99-62(38-88)79(122)96-58(27-29-70(89)111)85(128)106-42-52(109)36-68(106)69(110)35-48(33-49-39-91-55-18-13-11-16-53(49)55)76(119)100-63(43-107)80(123)98-60(34-50-40-92-56-19-14-12-17-54(50)56)84(127)104(6)67(21-10-8-2)87(130)103(65)5/h11-14,16-19,23-26,39-40,46,48,52,57-68,91-92,107-109H,7-10,15,20-22,27-38,41-45,88H2,1-6H3,(H2,89,111)(H2,90,112)(H,93,120)(H,94,113)(H,95,124)(H,96,122)(H,97,118)(H,98,123)(H,99,125)(H,100,119)(H,101,121)(H,114,115)(H,116,117)/t46-,48+,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid has a molecular weight of 1847.08 g/mol, XLogP of -3.43, 25 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-6-(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-3-(3-amino-3-oxopropyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-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-tridecazatricyclo[46.3.0.09,13]henpentacontan-30-yl]propanoic acid is sourced from PubChem (CID 162086573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).