2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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
C96H117F3N16O21S — CID 130420081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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
SMILESCCCC[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)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCOC)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C96H117F3N16O21S/c1-8-9-25-75-95(134)115-50-62(118)46-77(115)91(130)107-70(47-81(121)122)88(127)110-83(53(2)3)96(135)112(5)76(43-54-19-12-10-13-20-54)90(129)108-72(41-57-29-33-61(117)34-30-57)93(132)114-36-18-26-74(114)89(128)106-69(45-59-48-101-66-24-17-16-23-63(59)66)87(126)105-68(40-56-27-31-60(116)32-28-56)86(125)104-67(35-37-136-7)85(124)109-73(84(123)102-49-79(100)119)51-137-52-80(120)103-71(42-58-38-64(97)82(99)65(98)39-58)92(131)113(6)78(94(133)111(75)4)44-55-21-14-11-15-22-55/h10-17,19-24,27-34,38-39,48,53,62,67-78,83,101,116-118H,8-9,18,25-26,35-37,40-47,49-52H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,128)(H,107,130)(H,108,129)(H,109,124)(H,110,127)(H,121,122)/t62-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78+,83+/m1/s1
InChIKeyARZIBFCBEQUZDH-CGYGRSJESA-N
MW1920.14 g/mol
LogP1.77
Rot. Bonds24
About 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 130420081) has the molecular formula C96H117F3N16O21S and a molecular weight of 1920.14 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 | 130420081 |
| Molecular Formula | C96H117F3N16O21S |
| Molecular Weight | 1920.14 g/mol |
| Exact Mass | 1918.83 |
| IUPAC Name | 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCOC)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C |
| InChI | InChI=1S/C96H117F3N16O21S/c1-8-9-25-75-95(134)115-50-62(118)46-77(115)91(130)107-70(47-81(121)122)88(127)110-83(53(2)3)96(135)112(5)76(43-54-19-12-10-13-20-54)90(129)108-72(41-57-29-33-61(117)34-30-57)93(132)114-36-18-26-74(114)89(128)106-69(45-59-48-101-66-24-17-16-23-63(59)66)87(126)105-68(40-56-27-31-60(116)32-28-56)86(125)104-67(35-37-136-7)85(124)109-73(84(123)102-49-79(100)119)51-137-52-80(120)103-71(42-58-38-64(97)82(99)65(98)39-58)92(131)113(6)78(94(133)111(75)4)44-55-21-14-11-15-22-55/h10-17,19-24,27-34,38-39,48,53,62,67-78,83,101,116-118H,8-9,18,25-26,35-37,40-47,49-52H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,128)(H,107,130)(H,108,129)(H,109,124)(H,110,127)(H,121,122)/t62-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78+,83+/m1/s1 |
| InChIKey | ARZIBFCBEQUZDH-CGYGRSJESA-N |
| XLogP | 1.77 |
| TPSA | 529.55 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 137 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1920.14 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 130420081) is 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCOC)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.
What is the InChIKey of 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 ARZIBFCBEQUZDH-CGYGRSJESA-N. The full InChI is InChI=1S/C96H117F3N16O21S/c1-8-9-25-75-95(134)115-50-62(118)46-77(115)91(130)107-70(47-81(121)122)88(127)110-83(53(2)3)96(135)112(5)76(43-54-19-12-10-13-20-54)90(129)108-72(41-57-29-33-61(117)34-30-57)93(132)114-36-18-26-74(114)89(128)106-69(45-59-48-101-66-24-17-16-23-63(59)66)87(126)105-68(40-56-27-31-60(116)32-28-56)86(125)104-67(35-37-136-7)85(124)109-73(84(123)102-49-79(100)119)51-137-52-80(120)103-71(42-58-38-64(97)82(99)65(98)39-58)92(131)113(6)78(94(133)111(75)4)44-55-21-14-11-15-22-55/h10-17,19-24,27-34,38-39,48,53,62,67-78,83,101,116-118H,8-9,18,25-26,35-37,40-47,49-52H2,1-7H3,(H2,100,119)(H,102,123)(H,103,120)(H,104,125)(H,105,126)(H,106,128)(H,107,130)(H,108,129)(H,109,124)(H,110,127)(H,121,122)/t62-,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77-,78+,83+/m1/s1.
What are the key properties of 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 1920.14 g/mol, XLogP of 1.77, 24 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,12S,15R,17R,21S,24S,27S,33R,36S,39S,42S,45R)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24-dibenzyl-21-butyl-17-hydroxy-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-36-(2-methoxyethyl)-7,22,25-trimethyl-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-27-[(3,4,5-trifluorophenyl)methyl]-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 130420081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 130420081 — identifiers, structure, computed properties (public domain)
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