(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

C42H63N15O17S3 — CID 157116068

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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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)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/C42H63N15O17S3/c43-25-18-75-21-37(68)55-3-5-56-7-8-57(6-4-55)39(70)23-77-20-27(42(73)74)54-36(67)17-50-33(64)14-47-30(61)11-46-31(62)12-48-34(65)15-52-41(72)26(19-76-22-38(56)69)53-35(66)16-49-32(63)13-45-29(60)10-44-28(59)2-1-24(58)9-51-40(25)71/h25-27H,1-23,43H2,(H,44,59)(H,45,60)(H,46,62)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t25-,26-,27-/m0/s1
InChIKeyAHKNPCHAHDTEHP-QKDODKLFSA-N
MW1146.25 g/mol
LogP-10.51
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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid (PubChem CID 157116068) has the molecular formula C42H63N15O17S3 and a molecular weight of 1146.25 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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid
PubChem CID157116068
Molecular FormulaC42H63N15O17S3
Molecular Weight1146.25 g/mol
Exact Mass1145.37
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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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)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/C42H63N15O17S3/c43-25-18-75-21-37(68)55-3-5-56-7-8-57(6-4-55)39(70)23-77-20-27(42(73)74)54-36(67)17-50-33(64)14-47-30(61)11-46-31(62)12-48-34(65)15-52-41(72)26(19-76-22-38(56)69)53-35(66)16-49-32(63)13-45-29(60)10-44-28(59)2-1-24(58)9-51-40(25)71/h25-27H,1-23,43H2,(H,44,59)(H,45,60)(H,46,62)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t25-,26-,27-/m0/s1
InChIKeyAHKNPCHAHDTEHP-QKDODKLFSA-N
XLogP-10.51
TPSA461.42 Ų
H-Bond Donors13
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.25
LogP ≤ 5-10.51
H-Bond Donors ≤ 513
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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid (CID 157116068) 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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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)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 (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?
The InChIKey is AHKNPCHAHDTEHP-QKDODKLFSA-N. The full InChI is InChI=1S/C42H63N15O17S3/c43-25-18-75-21-37(68)55-3-5-56-7-8-57(6-4-55)39(70)23-77-20-27(42(73)74)54-36(67)17-50-33(64)14-47-30(61)11-46-31(62)12-48-34(65)15-52-41(72)26(19-76-22-38(56)69)53-35(66)16-49-32(63)13-45-29(60)10-44-28(59)2-1-24(58)9-51-40(25)71/h25-27H,1-23,43H2,(H,44,59)(H,45,60)(H,46,62)(H,47,61)(H,48,65)(H,49,63)(H,50,64)(H,51,71)(H,52,72)(H,53,66)(H,54,67)(H,73,74)/t25-,26-,27-/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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid has a molecular weight of 1146.25 g/mol, XLogP of -10.51, 1 rotatable bonds, 13 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-1,4,10,13,16,19,22,25,28,31,34,37,43,50-tetradecazatricyclo[25.25.4.24,50]octapentacontane-9-carboxylic acid is sourced from PubChem (CID 157116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).