4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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

C112H119FN18O23 — CID 170539654

IUPAC4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C112H119FN18O23/c1-58(2)44-85-102(141)120-60(4)98(137)122-84(43-26-62-24-41-76(132)42-25-62)101(140)125-88(47-64-20-29-67(30-21-64)69-35-39-72(40-36-69)112(153)154)104(143)127-90(49-74-53-116-82-16-10-8-13-78(74)82)106(145)124-86(45-65-22-31-70(32-23-65)110(149)150)100(139)119-56-94(134)131-57-75(114)50-92(131)107(146)129-97(59(3)79-54-117-83-17-11-14-80(113)96(79)83)108(147)128-91(51-95(135)136)109(148)130(6)61(5)99(138)118-55-93(133)121-87(46-63-18-27-66(28-19-63)68-33-37-71(38-34-68)111(151)152)103(142)126-89(105(144)123-85)48-73-52-115-81-15-9-7-12-77(73)81/h7-25,27-42,52-54,58-61,75,84-92,97,115-117,132H,26,43-51,55-57,114H2,1-6H3,(H,118,138)(H,119,139)(H,120,141)(H,121,133)(H,122,137)(H,123,144)(H,124,145)(H,125,140)(H,126,142)(H,127,143)(H,128,147)(H,129,146)(H,135,136)(H,149,150)(H,151,152)(H,153,154)/t59-,60+,61+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-/m0/s1
InChIKeyHXAWIYVBZTYRPR-BFJOFEJLSA-N
MW2104.28 g/mol
LogP5.76
Rot. Bonds24

About 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 170539654) has the molecular formula C112H119FN18O23 and a molecular weight of 2104.28 g/mol. Its IUPAC name is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 CID170539654
Molecular FormulaC112H119FN18O23
Molecular Weight2104.28 g/mol
Exact Mass2102.87
IUPAC Name4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C112H119FN18O23/c1-58(2)44-85-102(141)120-60(4)98(137)122-84(43-26-62-24-41-76(132)42-25-62)101(140)125-88(47-64-20-29-67(30-21-64)69-35-39-72(40-36-69)112(153)154)104(143)127-90(49-74-53-116-82-16-10-8-13-78(74)82)106(145)124-86(45-65-22-31-70(32-23-65)110(149)150)100(139)119-56-94(134)131-57-75(114)50-92(131)107(146)129-97(59(3)79-54-117-83-17-11-14-80(113)96(79)83)108(147)128-91(51-95(135)136)109(148)130(6)61(5)99(138)118-55-93(133)121-87(46-63-18-27-66(28-19-63)68-33-37-71(38-34-68)111(151)152)103(142)126-89(105(144)123-85)48-73-52-115-81-15-9-7-12-77(73)81/h7-25,27-42,52-54,58-61,75,84-92,97,115-117,132H,26,43-51,55-57,114H2,1-6H3,(H,118,138)(H,119,139)(H,120,141)(H,121,133)(H,122,137)(H,123,144)(H,124,145)(H,125,140)(H,126,142)(H,127,143)(H,128,147)(H,129,146)(H,135,136)(H,149,150)(H,151,152)(H,153,154)/t59-,60+,61+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-/m0/s1
InChIKeyHXAWIYVBZTYRPR-BFJOFEJLSA-N
XLogP5.76
TPSA632.64 Ų
H-Bond Donors21
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002104.28
LogP ≤ 55.76
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1020

Analyze 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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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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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 170539654) is 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3cccc(F)c23)NC(=O)[C@@H]2C[C@@H](N)CN2C(=O)CNC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 HXAWIYVBZTYRPR-BFJOFEJLSA-N. The full InChI is InChI=1S/C112H119FN18O23/c1-58(2)44-85-102(141)120-60(4)98(137)122-84(43-26-62-24-41-76(132)42-25-62)101(140)125-88(47-64-20-29-67(30-21-64)69-35-39-72(40-36-69)112(153)154)104(143)127-90(49-74-53-116-82-16-10-8-13-78(74)82)106(145)124-86(45-65-22-31-70(32-23-65)110(149)150)100(139)119-56-94(134)131-57-75(114)50-92(131)107(146)129-97(59(3)79-54-117-83-17-11-14-80(113)96(79)83)108(147)128-91(51-95(135)136)109(148)130(6)61(5)99(138)118-55-93(133)121-87(46-63-18-27-66(28-19-63)68-33-37-71(38-34-68)111(151)152)103(142)126-89(105(144)123-85)48-73-52-115-81-15-9-7-12-77(73)81/h7-25,27-42,52-54,58-61,75,84-92,97,115-117,132H,26,43-51,55-57,114H2,1-6H3,(H,118,138)(H,119,139)(H,120,141)(H,121,133)(H,122,137)(H,123,144)(H,124,145)(H,125,140)(H,126,142)(H,127,143)(H,128,147)(H,129,146)(H,135,136)(H,149,150)(H,151,152)(H,153,154)/t59-,60+,61+,75+,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-/m0/s1.
What are the key properties of 4-[[(6S,9S,12S,15S,18R,21S,24S,27S,33R,36S,39S,42S,44R)-44-amino-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 2104.28 g/mol, XLogP of 5.76, 24 rotatable bonds, 21 hydrogen bond donors, and 20 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-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]-9,24-bis(1H-indol-3-ylmethyl)-18,33,34-trimethyl-21-(2-methylpropyl)-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 170539654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).