(1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide

C88H118N20O20S — CID 152836107

About (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide

(1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide (PubChem CID 152836107) has the molecular formula C88H118N20O20S and a molecular weight of 1808.10 g/mol. Its IUPAC name is (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide.

Molecular Properties

• Compound Name: (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide
• PubChem CID: 152836107
• Molecular Formula: C88H118N20O20S
• Molecular Weight: 1808.10 g/mol
• Exact Mass: 1806.86
• IUPAC Name: (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)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)N[C@H]2CCC(=O)NCC[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C2=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C88H118N20O20S/c1-8-10-21-68-82(122)96-48(3)76(116)103-67(79(119)94-42-73(89)113)45-129-46-75(115)97-64(33-50-24-26-55(110)27-25-50)84(124)104(5)49(4)77(117)98-61-28-29-74(114)91-31-30-62(99-80(120)63(37-54-41-90-47-95-54)100-83(123)69-23-16-32-107(69)86(61)126)87(127)108-43-56(111)38-71(108)72(112)36-51(34-52-39-92-59-19-14-12-17-57(52)59)78(118)102-66(44-109)81(121)101-65(35-53-40-93-60-20-15-13-18-58(53)60)85(125)106(7)70(22-11-9-2)88(128)105(68)6/h12-15,17-20,24-27,39-41,47-49,51,56,61-71,92-93,109-111H,8-11,16,21-23,28-38,42-46H2,1-7H3,(H2,89,113)(H,90,95)(H,91,114)(H,94,119)(H,96,122)(H,97,115)(H,98,117)(H,99,120)(H,100,123)(H,101,121)(H,102,118)(H,103,116)/t48-,49-,51+,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1
• InChIKey: SXOBFVYCKPFZHW-GCQFIRQPSA-N
• XLogP: -1.70
• TPSA: 573.66 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.10
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The IUPAC name of (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide (CID 152836107) is (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide.

What is the SMILES notation for (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The canonical SMILES for (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](C)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)N[C@H]2CCC(=O)NCC[C@H](NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C2=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

The InChIKey is SXOBFVYCKPFZHW-GCQFIRQPSA-N. The full InChI is InChI=1S/C88H118N20O20S/c1-8-10-21-68-82(122)96-48(3)76(116)103-67(79(119)94-42-73(89)113)45-129-46-75(115)97-64(33-50-24-26-55(110)27-25-50)84(124)104(5)49(4)77(117)98-61-28-29-74(114)91-31-30-62(99-80(120)63(37-54-41-90-47-95-54)100-83(123)69-23-16-32-107(69)86(61)126)87(127)108-43-56(111)38-71(108)72(112)36-51(34-52-39-92-59-19-14-12-17-57(52)59)78(118)102-66(44-109)81(121)101-65(35-53-40-93-60-20-15-13-18-58(53)60)85(125)106(7)70(22-11-9-2)88(128)105(68)6/h12-15,17-20,24-27,39-41,47-49,51,56,61-71,92-93,109-111H,8-11,16,21-23,28-38,42-46H2,1-7H3,(H2,89,113)(H,90,95)(H,91,114)(H,94,119)(H,96,122)(H,97,115)(H,98,117)(H,99,120)(H,100,123)(H,101,121)(H,102,118)(H,103,116)/t48-,49-,51+,56+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1.

What are the key properties of (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide?

(1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide has a molecular weight of 1808.10 g/mol, XLogP of -1.70, 18 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,10R,13S,16S,19S,22S,25S,28R,34S,37S,40S,46S,49S)-N-(2-amino-2-oxoethyl)-19,22-dibutyl-5-hydroxy-13-(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-49-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-3-ylmethyl)-18,21,25,36,37-pentamethyl-2,8,11,14,17,20,23,26,32,35,38,41,47,50,55-pentadecaoxo-30-thia-3,12,15,18,21,24,27,33,36,39,42,48,51,54-tetradecazatetracyclo[38.11.6.03,7.042,46]heptapentacontane-28-carboxamide is sourced from PubChem (CID 152836107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).