(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid

C41H62N16O17S3 — CID 155371381

IUPAC(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[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)CSCC3=O
InChIInChI=1S/C41H62N16O17S3/c42-23-17-75-20-36(68)55-1-3-56-5-6-57(4-2-55)38(70)22-77-19-25(41(73)74)54-35(67)16-50-31(63)12-46-27(59)8-44-29(61)10-48-33(65)14-52-40(72)24(18-76-21-37(56)69)53-34(66)15-49-30(62)11-45-26(58)7-43-28(60)9-47-32(64)13-51-39(23)71/h23-25H,1-22,42H2,(H,43,60)(H,44,61)(H,45,58)(H,46,59)(H,47,64)(H,48,65)(H,49,62)(H,50,63)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t23-,24-,25-/m0/s1
InChIKeyOSMLCFVJXYQEHV-SDHOMARFSA-N
MW1147.24 g/mol
LogP-11.74
Rot. Bonds1

About (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid

(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid (PubChem CID 155371381) has the molecular formula C41H62N16O17S3 and a molecular weight of 1147.24 g/mol. Its IUPAC name is (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid.

Molecular Properties

Compound Name(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
PubChem CID155371381
Molecular FormulaC41H62N16O17S3
Molecular Weight1147.24 g/mol
Exact Mass1146.36
IUPAC Name(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[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)CSCC3=O
InChIInChI=1S/C41H62N16O17S3/c42-23-17-75-20-36(68)55-1-3-56-5-6-57(4-2-55)38(70)22-77-19-25(41(73)74)54-35(67)16-50-31(63)12-46-27(59)8-44-29(61)10-48-33(65)14-52-40(72)24(18-76-21-37(56)69)53-34(66)15-49-30(62)11-45-26(58)7-43-28(60)9-47-32(64)13-51-39(23)71/h23-25H,1-22,42H2,(H,43,60)(H,44,61)(H,45,58)(H,46,59)(H,47,64)(H,48,65)(H,49,62)(H,50,63)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t23-,24-,25-/m0/s1
InChIKeyOSMLCFVJXYQEHV-SDHOMARFSA-N
XLogP-11.74
TPSA473.45 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.24
LogP ≤ 5-11.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Analyze (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid?
The IUPAC name of (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid (CID 155371381) is (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid.
What is the SMILES notation for (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid?
The canonical SMILES for (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid is N[C@H]1CSCC(=O)N2CCN3CCN(CC2)C(=O)CSC[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)CSCC3=O.
What is the InChIKey of (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid?
The InChIKey is OSMLCFVJXYQEHV-SDHOMARFSA-N. The full InChI is InChI=1S/C41H62N16O17S3/c42-23-17-75-20-36(68)55-1-3-56-5-6-57(4-2-55)38(70)22-77-19-25(41(73)74)54-35(67)16-50-31(63)12-46-27(59)8-44-29(61)10-48-33(65)14-52-40(72)24(18-76-21-37(56)69)53-34(66)15-49-30(62)11-45-26(58)7-43-28(60)9-47-32(64)13-51-39(23)71/h23-25H,1-22,42H2,(H,43,60)(H,44,61)(H,45,58)(H,46,59)(H,47,64)(H,48,65)(H,49,62)(H,50,63)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t23-,24-,25-/m0/s1.
What are the key properties of (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid?
(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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid has a molecular weight of 1147.24 g/mol, XLogP of -11.74, 1 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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-1,4,10,13,16,19,22,25,28,31,34,37,40,43,50-pentadecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid is sourced from PubChem (CID 155371381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).