(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C93H134N18O19S — CID 159480088

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 159480088) has the molecular formula C93H134N18O19S and a molecular weight of 1840.27 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 159480088
• Molecular Formula: C93H134N18O19S
• Molecular Weight: 1840.27 g/mol
• Exact Mass: 1838.98
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCCNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[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)N[C@@H](CC)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1
• InChI: InChI=1S/C93H134N18O19S/c1-13-17-29-73-87(124)103-67(38-53(5)6)86(123)106-72(84(121)99-48-79(116)95-36-19-15-3)51-131-52-81(118)101-69(40-56-32-34-60(112)35-33-56)89(126)107(10)55(9)82(119)104-71(45-78(94)115)91(128)110-37-24-31-74(110)88(125)102-64(16-4)85(122)105-68(39-54(7)8)92(129)111-50-61(113)44-76(111)77(114)43-57(41-58-46-96-65-27-22-20-25-62(58)65)83(120)98-49-80(117)100-70(42-59-47-97-66-28-23-21-26-63(59)66)90(127)109(12)75(30-18-14-2)93(130)108(73)11/h20-23,25-28,32-35,46-47,53-55,57,61,64,67-76,96-97,112-113H,13-19,24,29-31,36-45,48-52H2,1-12H3,(H2,94,115)(H,95,116)(H,98,120)(H,99,121)(H,100,117)(H,101,118)(H,102,125)(H,103,124)(H,104,119)(H,105,122)(H,106,123)/t55-,57+,61+,64-,67-,68-,69-,70?,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: QKPNUYJRHFKTAT-YUSMNQESSA-N
• XLogP: 2.46
• TPSA: 524.75 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1840.27
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 159480088) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCCNC(=O)CNC(=O)[C@@H]1CSCC(=O)N[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)N[C@@H](CC)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is QKPNUYJRHFKTAT-YUSMNQESSA-N. The full InChI is InChI=1S/C93H134N18O19S/c1-13-17-29-73-87(124)103-67(38-53(5)6)86(123)106-72(84(121)99-48-79(116)95-36-19-15-3)51-131-52-81(118)101-69(40-56-32-34-60(112)35-33-56)89(126)107(10)55(9)82(119)104-71(45-78(94)115)91(128)110-37-24-31-74(110)88(125)102-64(16-4)85(122)105-68(39-54(7)8)92(129)111-50-61(113)44-76(111)77(114)43-57(41-58-46-96-65-27-22-20-25-62(58)65)83(120)98-49-80(117)100-70(42-59-47-97-66-28-23-21-26-63(59)66)90(127)109(12)75(30-18-14-2)93(130)108(73)11/h20-23,25-28,32-35,46-47,53-55,57,61,64,67-76,96-97,112-113H,13-19,24,29-31,36-45,48-52H2,1-12H3,(H2,94,115)(H,95,116)(H,98,120)(H,99,121)(H,100,117)(H,101,118)(H,102,125)(H,103,124)(H,104,119)(H,105,122)(H,106,123)/t55-,57+,61+,64-,67-,68-,69-,70?,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1840.27 g/mol, XLogP of 2.46, 25 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,45R,48S,50R)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-N-[2-(butylamino)-2-oxoethyl]-6-ethyl-50-hydroxy-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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 159480088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).