2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

C95H118N16O21S — CID 130420073

About 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid

2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (PubChem CID 130420073) has the molecular formula C95H118N16O21S and a molecular weight of 1852.15 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• PubChem CID: 130420073
• Molecular Formula: C95H118N16O21S
• Molecular Weight: 1852.15 g/mol
• Exact Mass: 1850.84
• IUPAC Name: 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C95H118N16O21S/c1-8-9-29-75-95(132)111-51-65(115)46-78(111)90(127)104-71(47-82(118)119)84(121)99-55(4)91(128)108(6)76(42-57-23-15-11-16-24-57)88(125)105-73(41-60-32-36-63(113)37-33-60)93(130)110-50-64(114)45-77(110)89(126)103-70(44-61-48-97-67-28-20-19-27-66(61)67)87(124)102-69(39-59-30-34-62(112)35-31-59)86(123)101-68(38-54(2)3)85(122)106-74(83(120)98-49-80(96)116)52-133-53-81(117)100-72(40-56-21-13-10-14-22-56)92(129)109(7)79(94(131)107(75)5)43-58-25-17-12-18-26-58/h10-28,30-37,48,54-55,64-65,68-79,97,112-115H,8-9,29,38-47,49-53H2,1-7H3,(H2,96,116)(H,98,120)(H,99,121)(H,100,117)(H,101,123)(H,102,124)(H,103,126)(H,104,127)(H,105,125)(H,106,122)(H,118,119)/t55-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79?/m0/s1
• InChIKey: ZKHCVXIMOKBSMZ-DQMKAOLOSA-N
• XLogP: 0.70
• TPSA: 540.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1852.15
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid (CID 130420073) is 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is CCCC[C@H]1C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

The InChIKey is ZKHCVXIMOKBSMZ-DQMKAOLOSA-N. The full InChI is InChI=1S/C95H118N16O21S/c1-8-9-29-75-95(132)111-51-65(115)46-78(111)90(127)104-71(47-82(118)119)84(121)99-55(4)91(128)108(6)76(42-57-23-15-11-16-24-57)88(125)105-73(41-60-32-36-63(113)37-33-60)93(130)110-50-64(114)45-77(110)89(126)103-70(44-61-48-97-67-28-20-19-27-66(61)67)87(124)102-69(39-59-30-34-62(112)35-31-59)86(123)101-68(38-54(2)3)85(122)106-74(83(120)98-49-80(96)116)52-133-53-81(117)100-72(40-56-21-13-10-14-22-56)92(129)109(7)79(94(131)107(75)5)43-58-25-17-12-18-26-58/h10-28,30-37,48,54-55,64-65,68-79,97,112-115H,8-9,29,38-47,49-53H2,1-7H3,(H2,96,116)(H,98,120)(H,99,121)(H,100,117)(H,101,123)(H,102,124)(H,103,126)(H,104,127)(H,105,125)(H,106,122)(H,118,119)/t55-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79?/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid?

2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid has a molecular weight of 1852.15 g/mol, XLogP of 0.70, 22 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15R,17S,21S,27S,33R,36S,39S,42S,45R,47S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-17,47-dihydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,9,22,25-tetramethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid is sourced from PubChem (CID 130420073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).