(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid

C44H68N16O17S3 — CID 155371327

IUPAC(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
SMILESN[C@H]1CSCCC(=O)N2CCN3CCN(CC2)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/C44H68N16O17S3/c45-26-23-78-10-1-39(71)58-4-6-59-8-9-60(7-5-58)41(73)3-12-80-25-28(44(76)77)57-38(70)22-53-34(66)18-49-30(62)14-47-32(64)16-51-36(68)20-55-43(75)27(24-79-11-2-40(59)72)56-37(69)21-52-33(65)17-48-29(61)13-46-31(63)15-50-35(67)19-54-42(26)74/h26-28H,1-25,45H2,(H,46,63)(H,47,64)(H,48,61)(H,49,62)(H,50,67)(H,51,68)(H,52,65)(H,53,66)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t26-,27-,28-/m0/s1
InChIKeyROCIZGJKQZKTHT-KCHLEUMXSA-N
MW1189.32 g/mol
LogP-10.57
Rot. Bonds1

About (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid

(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid (PubChem CID 155371327) has the molecular formula C44H68N16O17S3 and a molecular weight of 1189.32 g/mol. Its IUPAC name is (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid.

Molecular Properties

Compound Name(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
PubChem CID155371327
Molecular FormulaC44H68N16O17S3
Molecular Weight1189.32 g/mol
Exact Mass1188.41
IUPAC Name(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid
SMILESN[C@H]1CSCCC(=O)N2CCN3CCN(CC2)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/C44H68N16O17S3/c45-26-23-78-10-1-39(71)58-4-6-59-8-9-60(7-5-58)41(73)3-12-80-25-28(44(76)77)57-38(70)22-53-34(66)18-49-30(62)14-47-32(64)16-51-36(68)20-55-43(75)27(24-79-11-2-40(59)72)56-37(69)21-52-33(65)17-48-29(61)13-46-31(63)15-50-35(67)19-54-42(26)74/h26-28H,1-25,45H2,(H,46,63)(H,47,64)(H,48,61)(H,49,62)(H,50,67)(H,51,68)(H,52,65)(H,53,66)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t26-,27-,28-/m0/s1
InChIKeyROCIZGJKQZKTHT-KCHLEUMXSA-N
XLogP-10.57
TPSA473.45 Ų
H-Bond Donors14
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.32
LogP ≤ 5-10.57
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1020

Analyze (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The IUPAC name of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid (CID 155371327) is (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid.
What is the SMILES notation for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The canonical SMILES for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid is N[C@H]1CSCCC(=O)N2CCN3CCN(CC2)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 (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
The InChIKey is ROCIZGJKQZKTHT-KCHLEUMXSA-N. The full InChI is InChI=1S/C44H68N16O17S3/c45-26-23-78-10-1-39(71)58-4-6-59-8-9-60(7-5-58)41(73)3-12-80-25-28(44(76)77)57-38(70)22-53-34(66)18-49-30(62)14-47-32(64)16-51-36(68)20-55-43(75)27(24-79-11-2-40(59)72)56-37(69)21-52-33(65)17-48-29(61)13-46-31(63)15-50-35(67)19-54-42(26)74/h26-28H,1-25,45H2,(H,46,63)(H,47,64)(H,48,61)(H,49,62)(H,50,67)(H,51,68)(H,52,65)(H,53,66)(H,54,74)(H,55,75)(H,56,69)(H,57,70)(H,76,77)/t26-,27-,28-/m0/s1.
What are the key properties of (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid?
(10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid has a molecular weight of 1189.32 g/mol, XLogP of -10.57, 1 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,28R,46R)-46-amino-5,12,15,18,21,24,27,30,33,36,39,42,45,51,55-pentadecaoxo-8,48,58-trithia-1,4,11,14,17,20,23,26,29,32,35,38,41,44,52-pentadecazatricyclo[26.26.5.24,52]henhexacontane-10-carboxylic acid is sourced from PubChem (CID 155371327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).