(3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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

C84H118N20O20S2 — CID 134213666

About (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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 134213666) has the molecular formula C84H118N20O20S2 and a molecular weight of 1792.12 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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: 134213666
• Molecular Formula: C84H118N20O20S2
• Molecular Weight: 1792.12 g/mol
• Exact Mass: 1790.83
• IUPAC Name: (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)NC(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](CN)C(=O)N[C@@H](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/C84H118N20O20S2/c1-8-10-22-63-77(117)93-55(21-16-30-85)73(113)99-62(72(112)90-39-69(88)109)43-125-44-70(110)92-57(32-47-26-28-50(106)29-27-47)81(121)100(5)46(4)71(111)95-59(36-68(87)108)83(123)103-31-17-24-64(103)78(118)97-60(37-86)75(115)91-45(3)80(120)104-40-51(107)35-66(104)79(119)94-56(33-48-38-89-54-20-14-12-18-52(48)54)74(114)98-61(41-105)76(116)96-58(34-49-42-126-67-25-15-13-19-53(49)67)82(122)102(7)65(23-11-9-2)84(124)101(63)6/h12-15,18-20,25-29,38,42,45-46,51,55-66,89,105-107H,8-11,16-17,21-24,30-37,39-41,43-44,85-86H2,1-7H3,(H2,87,108)(H2,88,109)(H,90,112)(H,91,115)(H,92,110)(H,93,117)(H,94,119)(H,95,111)(H,96,116)(H,97,118)(H,98,114)(H,99,113)/t45-,46-,51+,55-,56-,57?,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
• InChIKey: PSLIETDRQXBDJM-VZEPSECPSA-N
• XLogP: -3.75
• TPSA: 607.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.12
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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 134213666) is (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)NC(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](CN)C(=O)N[C@@H](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 (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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 PSLIETDRQXBDJM-VZEPSECPSA-N. The full InChI is InChI=1S/C84H118N20O20S2/c1-8-10-22-63-77(117)93-55(21-16-30-85)73(113)99-62(72(112)90-39-69(88)109)43-125-44-70(110)92-57(32-47-26-28-50(106)29-27-47)81(121)100(5)46(4)71(111)95-59(36-68(87)108)83(123)103-31-17-24-64(103)78(118)97-60(37-86)75(115)91-45(3)80(120)104-40-51(107)35-66(104)79(119)94-56(33-48-38-89-54-20-14-12-18-52(48)54)74(114)98-61(41-105)76(116)96-58(34-49-42-126-67-25-15-13-19-53(49)67)82(122)102(7)65(23-11-9-2)84(124)101(63)6/h12-15,18-20,25-29,38,42,45-46,51,55-66,89,105-107H,8-11,16-17,21-24,30-37,39-41,43-44,85-86H2,1-7H3,(H2,87,108)(H2,88,109)(H,90,112)(H,91,115)(H,92,110)(H,93,117)(H,94,119)(H,95,111)(H,96,116)(H,97,118)(H,98,114)(H,99,113)/t45-,46-,51+,55-,56-,57?,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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 1792.12 g/mol, XLogP of -3.75, 22 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-30-(3-aminopropyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-3,18,19,34,37-pentamethyl-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 134213666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).