4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

C109H123FN18O24 — CID 170539693

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCOCC2)C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(F)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C109H123FN18O24/c1-58(77-54-114-80-14-9-11-78(110)93(77)80)94-105(144)125-88(52-92(132)133)106(145)127(4)60(3)96(135)115-55-90(130)118-84(47-62-15-24-66(25-16-62)68-30-34-71(35-31-68)108(148)149)101(140)120-81(13-7-8-43-111)98(137)122-85(49-65-41-44-152-45-42-65)100(139)117-59(2)95(134)119-82(40-23-61-21-38-75(129)39-22-61)99(138)123-86(48-63-17-26-67(27-18-63)69-32-36-72(37-33-69)109(150)151)102(141)124-87(50-73-53-113-79-12-6-5-10-76(73)79)103(142)121-83(46-64-19-28-70(29-20-64)107(146)147)97(136)116-56-91(131)128-57-74(112)51-89(128)104(143)126-94/h5-6,9-12,14-22,24-39,53-54,58-60,65,74,81-89,94,113-114,129H,7-8,13,23,40-52,55-57,111-112H2,1-4H3,(H,115,135)(H,116,136)(H,117,139)(H,118,130)(H,119,134)(H,120,140)(H,121,142)(H,122,137)(H,123,138)(H,124,141)(H,125,144)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t58-,59+,60+,74+,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1
InChIKeyPHCSMNJZVXCHHR-USCJUUOHSA-N
MW2088.28 g/mol
LogP3.94
Rot. Bonds26

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid

4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (PubChem CID 170539693) has the molecular formula C109H123FN18O24 and a molecular weight of 2088.28 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
PubChem CID170539693
Molecular FormulaC109H123FN18O24
Molecular Weight2088.28 g/mol
Exact Mass2086.89
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid
SMILESC[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCOCC2)C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(F)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C
InChIInChI=1S/C109H123FN18O24/c1-58(77-54-114-80-14-9-11-78(110)93(77)80)94-105(144)125-88(52-92(132)133)106(145)127(4)60(3)96(135)115-55-90(130)118-84(47-62-15-24-66(25-16-62)68-30-34-71(35-31-68)108(148)149)101(140)120-81(13-7-8-43-111)98(137)122-85(49-65-41-44-152-45-42-65)100(139)117-59(2)95(134)119-82(40-23-61-21-38-75(129)39-22-61)99(138)123-86(48-63-17-26-67(27-18-63)69-32-36-72(37-33-69)109(150)151)102(141)124-87(50-73-53-113-79-12-6-5-10-76(73)79)103(142)121-83(46-64-19-28-70(29-20-64)107(146)147)97(136)116-56-91(131)128-57-74(112)51-89(128)104(143)126-94/h5-6,9-12,14-22,24-39,53-54,58-60,65,74,81-89,94,113-114,129H,7-8,13,23,40-52,55-57,111-112H2,1-4H3,(H,115,135)(H,116,136)(H,117,139)(H,118,130)(H,119,134)(H,120,140)(H,121,142)(H,122,137)(H,123,138)(H,124,141)(H,125,144)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t58-,59+,60+,74+,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1
InChIKeyPHCSMNJZVXCHHR-USCJUUOHSA-N
XLogP3.94
TPSA652.10 Ų
H-Bond Donors21
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002088.28
LogP ≤ 53.94
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid with MolForge

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Related Compounds

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Snf 9007
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CID 11629355

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid (CID 170539693) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is C[C@@H]1C(=O)NCC(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCOCC2)C(=O)N[C@H](C)C(=O)N[C@@H](CCc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)NCC(=O)N2C[C@H](N)C[C@H]2C(=O)N[C@@H]([C@@H](C)c2c[nH]c3cccc(F)c23)C(=O)N[C@@H](CC(=O)O)C(=O)N1C.
What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
The InChIKey is PHCSMNJZVXCHHR-USCJUUOHSA-N. The full InChI is InChI=1S/C109H123FN18O24/c1-58(77-54-114-80-14-9-11-78(110)93(77)80)94-105(144)125-88(52-92(132)133)106(145)127(4)60(3)96(135)115-55-90(130)118-84(47-62-15-24-66(25-16-62)68-30-34-71(35-31-68)108(148)149)101(140)120-81(13-7-8-43-111)98(137)122-85(49-65-41-44-152-45-42-65)100(139)117-59(2)95(134)119-82(40-23-61-21-38-75(129)39-22-61)99(138)123-86(48-63-17-26-67(27-18-63)69-32-36-72(37-33-69)109(150)151)102(141)124-87(50-73-53-113-79-12-6-5-10-76(73)79)103(142)121-83(46-64-19-28-70(29-20-64)107(146)147)97(136)116-56-91(131)128-57-74(112)51-89(128)104(143)126-94/h5-6,9-12,14-22,24-39,53-54,58-60,65,74,81-89,94,113-114,129H,7-8,13,23,40-52,55-57,111-112H2,1-4H3,(H,115,135)(H,116,136)(H,117,139)(H,118,130)(H,119,134)(H,120,140)(H,121,142)(H,122,137)(H,123,138)(H,124,141)(H,125,144)(H,126,143)(H,132,133)(H,146,147)(H,148,149)(H,150,151)/t58-,59+,60+,74+,81-,82-,83-,84-,85-,86-,87-,88-,89-,94-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid?
4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid has a molecular weight of 2088.28 g/mol, XLogP of 3.94, 26 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-24-(4-aminobutyl)-36-(carboxymethyl)-12,27-bis[[4-(4-carboxyphenyl)phenyl]methyl]-39-[(1S)-1-(4-fluoro-1H-indol-3-yl)ethyl]-15-[2-(4-hydroxyphenyl)ethyl]-9-(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(oxan-4-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecazabicyclo[40.3.0]pentatetracontan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 170539693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).