(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C87H119N21O21S — CID 163848788

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 163848788) has the molecular formula C87H119N21O21S and a molecular weight of 1827.10 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 163848788
• Molecular Formula: C87H119N21O21S
• Molecular Weight: 1827.10 g/mol
• Exact Mass: 1825.86
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C87H119N21O21S/c1-9-11-22-66-79(120)103-73(47(4)110)82(123)102-65(74(90)115)43-130-44-72(114)95-61(32-48-25-27-53(129-8)28-26-48)83(124)104(5)46(3)75(116)99-63(37-71(89)113)86(127)107-31-17-24-67(107)80(121)98-60(35-51-40-91-45-94-51)77(118)96-58(29-30-70(88)112)85(126)108-41-52(111)36-69(108)81(122)97-59(33-49-38-92-56-20-15-13-18-54(49)56)76(117)101-64(42-109)78(119)100-62(34-50-39-93-57-21-16-14-19-55(50)57)84(125)106(7)68(23-12-10-2)87(128)105(66)6/h13-16,18-21,25-28,38-40,45-47,52,58-69,73,92-93,109-111H,9-12,17,22-24,29-37,41-44H2,1-8H3,(H2,88,112)(H2,89,113)(H2,90,115)(H,91,94)(H,95,114)(H,96,118)(H,97,122)(H,98,121)(H,99,116)(H,100,119)(H,101,117)(H,102,123)(H,103,120)/t46-,47-,52+,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-,69-,73-/m0/s1
• InChIKey: OSNJPSKKVQJRIU-PYZZZCEMSA-N
• XLogP: -3.41
• TPSA: 622.90 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.10
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 163848788) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)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](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

The InChIKey is OSNJPSKKVQJRIU-PYZZZCEMSA-N. The full InChI is InChI=1S/C87H119N21O21S/c1-9-11-22-66-79(120)103-73(47(4)110)82(123)102-65(74(90)115)43-130-44-72(114)95-61(32-48-25-27-53(129-8)28-26-48)83(124)104(5)46(3)75(116)99-63(37-71(89)113)86(127)107-31-17-24-67(107)80(121)98-60(35-51-40-91-45-94-51)77(118)96-58(29-30-70(88)112)85(126)108-41-52(111)36-69(108)81(122)97-59(33-49-38-92-56-20-15-13-18-54(49)56)76(117)101-64(42-109)78(119)100-62(34-50-39-93-57-21-16-14-19-55(50)57)84(125)106(7)68(23-12-10-2)87(128)105(66)6/h13-16,18-21,25-28,38-40,45-47,52,58-69,73,92-93,109-111H,9-12,17,22-24,29-37,41-44H2,1-8H3,(H2,88,112)(H2,89,113)(H2,90,115)(H,91,94)(H,95,114)(H,96,118)(H,97,122)(H,98,121)(H,99,116)(H,100,119)(H,101,117)(H,102,123)(H,103,120)/t46-,47-,52+,58-,59-,60-,61-,62-,63-,64?,65-,66-,67-,68-,69-,73-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide?

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1827.10 g/mol, XLogP of -3.41, 23 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-3-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-30-[(1S)-1-hydroxyethyl]-42-(hydroxymethyl)-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 163848788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).