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

C87H124N18O21S2 — CID 160823650

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

2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane (PubChem CID 160823650) has the molecular formula C87H124N18O21S2 and a molecular weight of 1822.19 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane
• PubChem CID: 160823650
• Molecular Formula: C87H124N18O21S2
• Molecular Weight: 1822.19 g/mol
• Exact Mass: 1820.86
• IUPAC Name: 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane
• SMILES: C.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CN)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)C[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)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C
• InChI: InChI=1S/C86H120N18O21S2.CH4/c1-9-11-21-65-79(118)96-62(38-88)77(116)99-64(74(113)91-40-71(89)109)44-126-45-72(110)92-59(31-48-25-27-52(106)28-26-48)83(122)100(6)47(5)69(108)34-49(35-73(111)112)82(121)103-29-17-23-66(103)80(119)97-61(37-87)76(115)94-58(30-46(3)4)85(124)104-41-53(107)36-68(104)81(120)93-57(32-50-39-90-56-20-15-13-18-54(50)56)75(114)98-63(42-105)78(117)95-60(33-51-43-127-70-24-16-14-19-55(51)70)84(123)102(8)67(22-12-10-2)86(125)101(65)7;/h13-16,18-20,24-28,39,43,46-47,49,53,57-68,90,105-107H,9-12,17,21-23,29-38,40-42,44-45,87-88H2,1-8H3,(H2,89,109)(H,91,113)(H,92,110)(H,93,120)(H,94,115)(H,95,117)(H,96,118)(H,97,119)(H,98,114)(H,99,116)(H,111,112);1H4/t47-,49+,53-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+;/m1./s1
• InChIKey: SFWHTLYBBAHWPI-HUEOMKBYSA-N
• XLogP: -1.18
• TPSA: 589.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1822.19
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane (CID 160823650) is 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane.

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

The canonical SMILES for 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane is C.CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CN)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)C[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)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C.

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

The InChIKey is SFWHTLYBBAHWPI-HUEOMKBYSA-N. The full InChI is InChI=1S/C86H120N18O21S2.CH4/c1-9-11-21-65-79(118)96-62(38-88)77(116)99-64(74(113)91-40-71(89)109)44-126-45-72(110)92-59(31-48-25-27-52(106)28-26-48)83(122)100(6)47(5)69(108)34-49(35-73(111)112)82(121)103-29-17-23-66(103)80(119)97-61(37-87)76(115)94-58(30-46(3)4)85(124)104-41-53(107)36-68(104)81(120)93-57(32-50-39-90-56-20-15-13-18-54(50)56)75(114)98-63(42-105)78(117)95-60(33-51-43-127-70-24-16-14-19-55(51)70)84(123)102(8)67(22-12-10-2)86(125)101(65)7;/h13-16,18-20,24-28,39,43,46-47,49,53,57-68,90,105-107H,9-12,17,21-23,29-38,40-42,44-45,87-88H2,1-8H3,(H2,89,109)(H,91,113)(H,92,110)(H,93,120)(H,94,115)(H,95,117)(H,96,118)(H,97,119)(H,98,114)(H,99,116)(H,111,112);1H4/t47-,49+,53-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+;/m1./s1.

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

2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane has a molecular weight of 1822.19 g/mol, XLogP of -1.18, 22 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18R,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6,30-bis(aminomethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,22,28,31,34,37,40,43,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]acetic acid;methane is sourced from PubChem (CID 160823650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).