(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid

C48H75N15O20S3 — CID 147442675

IUPAC(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCC3=O
InChIInChI=1S/C48H75N15O20S3/c49-31-24-84-27-43(74)61-3-9-81-11-5-62-6-12-83-14-8-63(7-13-82-10-4-61)45(76)29-86-26-33(48(79)80)60-42(73)23-56-39(70)20-53-36(67)17-52-37(68)18-54-40(71)21-58-47(78)32(25-85-28-44(62)75)59-41(72)22-55-38(69)19-51-35(66)16-50-34(65)2-1-30(64)15-57-46(31)77/h31-33H,1-29,49H2,(H,50,65)(H,51,66)(H,52,68)(H,53,67)(H,54,71)(H,55,69)(H,56,70)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t31-,32-,33-/m0/s1
InChIKeyDWNCNCZGSDQYOE-ZDCRTTOTSA-N
MW1278.41 g/mol
LogP-10.46
Rot. Bonds1

About (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid

(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid (PubChem CID 147442675) has the molecular formula C48H75N15O20S3 and a molecular weight of 1278.41 g/mol. Its IUPAC name is (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid.

Molecular Properties

Compound Name(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
PubChem CID147442675
Molecular FormulaC48H75N15O20S3
Molecular Weight1278.41 g/mol
Exact Mass1277.45
IUPAC Name(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCC3=O
InChIInChI=1S/C48H75N15O20S3/c49-31-24-84-27-43(74)61-3-9-81-11-5-62-6-12-83-14-8-63(7-13-82-10-4-61)45(76)29-86-26-33(48(79)80)60-42(73)23-56-39(70)20-53-36(67)17-52-37(68)18-54-40(71)21-58-47(78)32(25-85-28-44(62)75)59-41(72)22-55-38(69)19-51-35(66)16-50-34(65)2-1-30(64)15-57-46(31)77/h31-33H,1-29,49H2,(H,50,65)(H,51,66)(H,52,68)(H,53,67)(H,54,71)(H,55,69)(H,56,70)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t31-,32-,33-/m0/s1
InChIKeyDWNCNCZGSDQYOE-ZDCRTTOTSA-N
XLogP-10.46
TPSA489.11 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds1
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.41
LogP ≤ 5-10.46
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Analyze (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid with MolForge

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Related Compounds

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[2-Acetyloxy-3-[2-amino-3-[[1,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[2-[[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-oxopropyl]sulfanylpropyl] acetate
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(13R,31R,49R)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,51,64-trithia-1,7,14,17,20,23,26,29,32,35,38,41,44,47,55-pentadecazatricyclo[29.29.5.57,55]heptacontane-13-carboxylic acid
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(13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-1,7,14,17,20,23,26,29,32,35,38,41,44,47,55-pentadecazatricyclo[29.29.5.57,55]heptacontane-13-carboxylic acid
CID 155371330
(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
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(9R,27R,45R)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,47,55-trithia-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
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Ethyl 2,6-bis[2,6-bis[3-[2-[2-[acetyl-[2-[acetyl(methyl)amino]ethyl]amino]ethyl-propanoylamino]ethylsulfanyl]propanoylamino]hexanoylamino]hexanoate;methane;propanoic acid
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bis(4-[[(2R)-1-[2-[2-(3,3-dimethylbutanoylamino)ethoxy]ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid);4-[[(2R)-1-[2-(3,3-dimethylbutanoylamino)ethylamino]-3-(2,2-dimethylpropylsulfanyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;N-[2-(3,3-dimethylbutanoylamino)ethyl]-4,4-dimethylpentanamide;N-[2-[2-[3-(2,2-dimethylpropylsulfanyl)propanoylamino]ethoxy]ethyl]-4,4-dimethylpentanamide;ethane
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2-[4-[2-[[(5S)-6-[2-[2-[[2-[2-[5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl-[2-[2-(2-aminoethoxy)ethyl-[2-(carboxymethylsulfanyl)acetyl]amino]oxypropan-2-yl]amino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-2-oxoethyl]sulfanylacetyl]-hydroxyamino]ethoxy]ethylamino]-5-amino-6-oxohexyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The IUPAC name of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid (CID 147442675) is (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid.
What is the SMILES notation for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The canonical SMILES for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid is N[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCC3=O.
What is the InChIKey of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The InChIKey is DWNCNCZGSDQYOE-ZDCRTTOTSA-N. The full InChI is InChI=1S/C48H75N15O20S3/c49-31-24-84-27-43(74)61-3-9-81-11-5-62-6-12-83-14-8-63(7-13-82-10-4-61)45(76)29-86-26-33(48(79)80)60-42(73)23-56-39(70)20-53-36(67)17-52-37(68)18-54-40(71)21-58-47(78)32(25-85-28-44(62)75)59-41(72)22-55-38(69)19-51-35(66)16-50-34(65)2-1-30(64)15-57-46(31)77/h31-33H,1-29,49H2,(H,50,65)(H,51,66)(H,52,68)(H,53,67)(H,54,71)(H,55,69)(H,56,70)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t31-,32-,33-/m0/s1.
What are the key properties of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid has a molecular weight of 1278.41 g/mol, XLogP of -10.46, 1 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,40,47,53-tetradecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid is sourced from PubChem (CID 147442675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).