(9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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

C42H64N16O17S2 — CID 155371385

IUPAC(9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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]1CCCC(=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/C42H64N16O17S2/c43-24-2-1-3-37(69)56-4-6-57-8-9-58(7-5-56)39(71)23-77-21-26(42(74)75)55-36(68)19-51-32(64)15-47-28(60)11-45-30(62)13-49-34(66)17-53-41(73)25(20-76-22-38(57)70)54-35(67)18-50-31(63)14-46-27(59)10-44-29(61)12-48-33(65)16-52-40(24)72/h24-26H,1-23,43H2,(H,44,61)(H,45,62)(H,46,59)(H,47,60)(H,48,65)(H,49,66)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,67)(H,55,68)(H,74,75)/t24-,25-,26-/m0/s1
InChIKeyKKJOMNVHPQGYLU-GSDHBNRESA-N
MW1129.20 g/mol
LogP-11.31
Rot. Bonds1

About (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 155371385) has the molecular formula C42H64N16O17S2 and a molecular weight of 1129.20 g/mol. Its IUPAC name is (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 CID155371385
Molecular FormulaC42H64N16O17S2
Molecular Weight1129.20 g/mol
Exact Mass1128.41
IUPAC Name(9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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]1CCCC(=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/C42H64N16O17S2/c43-24-2-1-3-37(69)56-4-6-57-8-9-58(7-5-56)39(71)23-77-21-26(42(74)75)55-36(68)19-51-32(64)15-47-28(60)11-45-30(62)13-49-34(66)17-53-41(73)25(20-76-22-38(57)70)54-35(67)18-50-31(63)14-46-27(59)10-44-29(61)12-48-33(65)16-52-40(24)72/h24-26H,1-23,43H2,(H,44,61)(H,45,62)(H,46,59)(H,47,60)(H,48,65)(H,49,66)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,67)(H,55,68)(H,74,75)/t24-,25-,26-/m0/s1
InChIKeyKKJOMNVHPQGYLU-GSDHBNRESA-N
XLogP-11.31
TPSA473.45 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.20
LogP ≤ 5-11.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Analyze (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 155371385) is (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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]1CCCC(=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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 KKJOMNVHPQGYLU-GSDHBNRESA-N. The full InChI is InChI=1S/C42H64N16O17S2/c43-24-2-1-3-37(69)56-4-6-57-8-9-58(7-5-56)39(71)23-77-21-26(42(74)75)55-36(68)19-51-32(64)15-47-28(60)11-45-30(62)13-49-34(66)17-53-41(73)25(20-76-22-38(57)70)54-35(67)18-50-31(63)14-46-27(59)10-44-29(61)12-48-33(65)16-52-40(24)72/h24-26H,1-23,43H2,(H,44,61)(H,45,62)(H,46,59)(H,47,60)(H,48,65)(H,49,66)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,67)(H,55,68)(H,74,75)/t24-,25-,26-/m0/s1.
What are the key properties of (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 1129.20 g/mol, XLogP of -11.31, 1 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,27R,45S)-45-amino-5,11,14,17,20,23,26,29,32,35,38,41,44,49,53-pentadecaoxo-7,55-dithia-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 155371385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).