13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane

C105H158N18O22S — CID 157428164

About 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane

13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane (PubChem CID 157428164) has the molecular formula C105H158N18O22S and a molecular weight of 2056.59 g/mol. Its IUPAC name is 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane.

Molecular Properties

• Compound Name: 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane
• PubChem CID: 157428164
• Molecular Formula: C105H158N18O22S
• Molecular Weight: 2056.59 g/mol
• Exact Mass: 2055.15
• IUPAC Name: 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane
• SMILES: C.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)NCCCCCCCCCCCCC(=O)O)CSCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)C[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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C104H154N18O22S.CH4/c1-11-13-33-85-98(138)111-77(46-62(3)4)96(136)116-82(94(134)108-44-28-22-20-18-16-15-17-19-21-23-37-90(128)129)61-145-60-72(125)49-66(48-65-38-40-70(123)41-39-65)100(140)117(8)64(7)92(132)113-81(54-89(107)127)102(142)121-45-29-36-84(121)88(126)52-67(55-106)93(133)114-79(47-63(5)6)103(143)122-58-71(124)53-87(122)99(139)112-78(50-68-56-109-75-32-26-24-30-73(68)75)97(137)110-76(42-43-105)95(135)115-80(101(141)119(10)86(34-14-12-2)104(144)118(85)9)51-69-57-120(59-91(130)131)83-35-27-25-31-74(69)83;/h24-27,30-32,35,38-41,56-57,62-64,66-67,71,76-82,84-87,109,123-124H,11-23,28-29,33-34,36-37,42-55,58-61,105-106H2,1-10H3,(H2,107,127)(H,108,134)(H,110,137)(H,111,138)(H,112,139)(H,113,132)(H,114,133)(H,115,135)(H,116,136)(H,128,129)(H,130,131);1H4/t64-,66+,67-,71+,76-,77-,78-,79-,80-,81-,82-,84-,85-,86-,87-;/m0./s1
• InChIKey: BQFBXIMWQTUFQP-BHDNFTTBSA-N
• XLogP: 5.47
• TPSA: 599.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 37
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2056.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane?

The IUPAC name of 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane (CID 157428164) is 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane.

What is the SMILES notation for 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane?

The canonical SMILES for 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane is C.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)NCCCCCCCCCCCCC(=O)O)CSCC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)C[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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane?

The InChIKey is BQFBXIMWQTUFQP-BHDNFTTBSA-N. The full InChI is InChI=1S/C104H154N18O22S.CH4/c1-11-13-33-85-98(138)111-77(46-62(3)4)96(136)116-82(94(134)108-44-28-22-20-18-16-15-17-19-21-23-37-90(128)129)61-145-60-72(125)49-66(48-65-38-40-70(123)41-39-65)100(140)117(8)64(7)92(132)113-81(54-89(107)127)102(142)121-45-29-36-84(121)88(126)52-67(55-106)93(133)114-79(47-63(5)6)103(143)122-58-71(124)53-87(122)99(139)112-78(50-68-56-109-75-32-26-24-30-73(68)75)97(137)110-76(42-43-105)95(135)115-80(101(141)119(10)86(34-14-12-2)104(144)118(85)9)51-69-57-120(59-91(130)131)83-35-27-25-31-74(69)83;/h24-27,30-32,35,38-41,56-57,62-64,66-67,71,76-82,84-87,109,123-124H,11-23,28-29,33-34,36-37,42-55,58-61,105-106H2,1-10H3,(H2,107,127)(H,108,134)(H,110,137)(H,111,138)(H,112,139)(H,113,132)(H,114,133)(H,115,135)(H,116,136)(H,128,129)(H,130,131);1H4/t64-,66+,67-,71+,76-,77-,78-,79-,80-,81-,82-,84-,85-,86-,87-;/m0./s1.

What are the key properties of 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane?

13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane has a molecular weight of 2056.59 g/mol, XLogP of 5.47, 37 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[[(3S,6S,9S,15S,18S,21R,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(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-1,4,13,16,19,28,31,34,37,40,43,46-dodecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]tridecanoic acid;methane is sourced from PubChem (CID 157428164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).