2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid
C94H116N16O19S — CID 134213763
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid
SMILESCCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N1C)C2=O
InChIInChI=1S/C94H116N16O19S/c1-9-10-31-74-93(128)109-39-22-32-73(109)88(123)102-69(48-81(116)117)87(122)105-82(55(4)5)94(129)107(7)76(43-57-25-16-12-17-26-57)89(124)103-71-45-60-35-38-63(112)47-75(60)110(91(71)126)51-79(114)98-68(46-61-49-96-65-30-21-20-29-64(61)65)86(121)101-67(41-59-33-36-62(111)37-34-59)85(120)100-66(40-54(2)3)84(119)104-72(83(118)97-50-78(95)113)52-130-53-80(115)99-70(42-56-23-14-11-15-24-56)90(125)108(8)77(92(127)106(74)6)44-58-27-18-13-19-28-58/h11-21,23-30,33-38,47,49,54-55,66-74,76-77,82,96,111-112H,9-10,22,31-32,39-46,48,50-53H2,1-8H3,(H2,95,113)(H,97,118)(H,98,114)(H,99,115)(H,100,120)(H,101,121)(H,102,123)(H,103,124)(H,104,119)(H,105,122)(H,116,117)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,82-/m0/s1
InChIKeyDQMUYLMNWAPBEC-RMMKACBSSA-N
MW1806.12 g/mol
LogP2.75
Rot. Bonds21
About 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid
2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid (PubChem CID 134213763) has the molecular formula C94H116N16O19S and a molecular weight of 1806.12 g/mol. Its IUPAC name is 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid |
|---|---|
| PubChem CID | 134213763 |
| Molecular Formula | C94H116N16O19S |
| Molecular Weight | 1806.12 g/mol |
| Exact Mass | 1804.83 |
| IUPAC Name | 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid |
| SMILES | CCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N1C)C2=O |
| InChI | InChI=1S/C94H116N16O19S/c1-9-10-31-74-93(128)109-39-22-32-73(109)88(123)102-69(48-81(116)117)87(122)105-82(55(4)5)94(129)107(7)76(43-57-25-16-12-17-26-57)89(124)103-71-45-60-35-38-63(112)47-75(60)110(91(71)126)51-79(114)98-68(46-61-49-96-65-30-21-20-29-64(61)65)86(121)101-67(41-59-33-36-62(111)37-34-59)85(120)100-66(40-54(2)3)84(119)104-72(83(118)97-50-78(95)113)52-130-53-80(115)99-70(42-56-23-14-11-15-24-56)90(125)108(8)77(92(127)106(74)6)44-58-27-18-13-19-28-58/h11-21,23-30,33-38,47,49,54-55,66-74,76-77,82,96,111-112H,9-10,22,31-32,39-46,48,50-53H2,1-8H3,(H2,95,113)(H,97,118)(H,98,114)(H,99,115)(H,100,120)(H,101,121)(H,102,123)(H,103,124)(H,104,119)(H,105,122)(H,116,117)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,82-/m0/s1 |
| InChIKey | DQMUYLMNWAPBEC-RMMKACBSSA-N |
| XLogP | 2.75 |
| TPSA | 500.09 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1806.12 |
| LogP ≤ 5 | 2.75 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid?
The IUPAC name of 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid (CID 134213763) is 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid?
The canonical SMILES for 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid is CCCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3ccc(O)cc3N(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)N1C)C2=O.
What is the InChIKey of 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid?
The InChIKey is DQMUYLMNWAPBEC-RMMKACBSSA-N. The full InChI is InChI=1S/C94H116N16O19S/c1-9-10-31-74-93(128)109-39-22-32-73(109)88(123)102-69(48-81(116)117)87(122)105-82(55(4)5)94(129)107(7)76(43-57-25-16-12-17-26-57)89(124)103-71-45-60-35-38-63(112)47-75(60)110(91(71)126)51-79(114)98-68(46-61-49-96-65-30-21-20-29-64(61)65)86(121)101-67(41-59-33-36-62(111)37-34-59)85(120)100-66(40-54(2)3)84(119)104-72(83(118)97-50-78(95)113)52-130-53-80(115)99-70(42-56-23-14-11-15-24-56)90(125)108(8)77(92(127)106(74)6)44-58-27-18-13-19-28-58/h11-21,23-30,33-38,47,49,54-55,66-74,76-77,82,96,111-112H,9-10,22,31-32,39-46,48,50-53H2,1-8H3,(H2,95,113)(H,97,118)(H,98,114)(H,99,115)(H,100,120)(H,101,121)(H,102,123)(H,103,124)(H,104,119)(H,105,122)(H,116,117)/t66-,67-,68-,69-,70-,71-,72-,73-,74-,76-,77-,82-/m0/s1.
What are the key properties of 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid?
2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid has a molecular weight of 1806.12 g/mol, XLogP of 2.75, 21 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,7S,10S,13S,19S,22S,25S,31R,34S,37S,40S)-31-[(2-amino-2-oxoethyl)carbamoyl]-4,22,25-tribenzyl-19-butyl-47-hydroxy-37-[(4-hydroxyphenyl)methyl]-40-(1H-indol-3-ylmethyl)-5,20,23-trimethyl-34-(2-methylpropyl)-3,6,9,12,18,21,24,27,33,36,39,42,52-tridecaoxo-7-propan-2-yl-29-thia-2,5,8,11,17,20,23,26,32,35,38,41,44-tridecazatetracyclo[42.7.1.013,17.045,50]dopentaconta-45(50),46,48-trien-10-yl]acetic acid is sourced from PubChem (CID 134213763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 134213763 — identifiers, structure, computed properties (public domain)
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