(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

C50H80N16O20S3 — CID 140937826

IUPAC(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
SMILESN[C@H]1CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O
InChIInChI=1S/C50H80N16O20S3/c51-32-29-87-16-1-45(77)64-4-10-84-12-6-65-7-13-86-15-9-66(8-14-85-11-5-64)47(79)3-18-89-31-34(50(82)83)63-44(76)28-59-40(72)24-55-36(68)20-53-38(70)22-57-42(74)26-61-49(81)33(30-88-17-2-46(65)78)62-43(75)27-58-39(71)23-54-35(67)19-52-37(69)21-56-41(73)25-60-48(32)80/h32-34H,1-31,51H2,(H,52,69)(H,53,70)(H,54,67)(H,55,68)(H,56,73)(H,57,74)(H,58,71)(H,59,72)(H,60,80)(H,61,81)(H,62,75)(H,63,76)(H,82,83)/t32-,33-,34-/m0/s1
InChIKeyIIRSDLGZRMIFRY-AFEGWXKPSA-N
MW1321.48 g/mol
LogP-10.52
Rot. Bonds1

About (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

(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 (PubChem CID 140937826) has the molecular formula C50H80N16O20S3 and a molecular weight of 1321.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140937826
Molecular FormulaC50H80N16O20S3
Molecular Weight1321.48 g/mol
Exact Mass1320.49
IUPAC Name(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
SMILESN[C@H]1CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O
InChIInChI=1S/C50H80N16O20S3/c51-32-29-87-16-1-45(77)64-4-10-84-12-6-65-7-13-86-15-9-66(8-14-85-11-5-64)47(79)3-18-89-31-34(50(82)83)63-44(76)28-59-40(72)24-55-36(68)20-53-38(70)22-57-42(74)26-61-49(81)33(30-88-17-2-46(65)78)62-43(75)27-58-39(71)23-54-35(67)19-52-37(69)21-56-41(73)25-60-48(32)80/h32-34H,1-31,51H2,(H,52,69)(H,53,70)(H,54,67)(H,55,68)(H,56,73)(H,57,74)(H,58,71)(H,59,72)(H,60,80)(H,61,81)(H,62,75)(H,63,76)(H,82,83)/t32-,33-,34-/m0/s1
InChIKeyIIRSDLGZRMIFRY-AFEGWXKPSA-N
XLogP-10.52
TPSA501.14 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds1
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.48
LogP ≤ 5-10.52
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 140937826) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@H]1CSCCC(=O)N2CCOCCN3CCOCCN(CCOCC2)C(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)O)CSCCC3=O.
What is the InChIKey of (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?
The InChIKey is IIRSDLGZRMIFRY-AFEGWXKPSA-N. The full InChI is InChI=1S/C50H80N16O20S3/c51-32-29-87-16-1-45(77)64-4-10-84-12-6-65-7-13-86-15-9-66(8-14-85-11-5-64)47(79)3-18-89-31-34(50(82)83)63-44(76)28-59-40(72)24-55-36(68)20-53-38(70)22-57-42(74)26-61-49(81)33(30-88-17-2-46(65)78)62-43(75)27-58-39(71)23-54-35(67)19-52-37(69)21-56-41(73)25-60-48(32)80/h32-34H,1-31,51H2,(H,52,69)(H,53,70)(H,54,67)(H,55,68)(H,56,73)(H,57,74)(H,58,71)(H,59,72)(H,60,80)(H,61,81)(H,62,75)(H,63,76)(H,82,83)/t32-,33-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1321.48 g/mol, XLogP of -10.52, 1 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140937826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).