(13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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

C51H82N16O20S2 — CID 155371330

IUPAC(13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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]1CCCCC(=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/C51H82N16O20S2/c52-33-3-1-2-4-46(78)65-7-13-85-15-9-66-11-17-87-18-12-67(10-16-86-14-8-65)48(80)6-20-89-32-35(51(83)84)64-45(77)30-60-41(73)26-56-37(69)22-54-39(71)24-58-43(75)28-62-50(82)34(31-88-19-5-47(66)79)63-44(76)29-59-40(72)25-55-36(68)21-53-38(70)23-57-42(74)27-61-49(33)81/h33-35H,1-32,52H2,(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,74)(H,58,75)(H,59,72)(H,60,73)(H,61,81)(H,62,82)(H,63,76)(H,64,77)(H,83,84)/t33-,34-,35-/m0/s1
InChIKeyNSGQTSDBMQLBLT-IMKBVMFZSA-N
MW1303.44 g/mol
LogP-10.09
Rot. Bonds1

About (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 155371330) has the molecular formula C51H82N16O20S2 and a molecular weight of 1303.44 g/mol. Its IUPAC name is (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 CID155371330
Molecular FormulaC51H82N16O20S2
Molecular Weight1303.44 g/mol
Exact Mass1302.53
IUPAC Name(13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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]1CCCCC(=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/C51H82N16O20S2/c52-33-3-1-2-4-46(78)65-7-13-85-15-9-66-11-17-87-18-12-67(10-16-86-14-8-65)48(80)6-20-89-32-35(51(83)84)64-45(77)30-60-41(73)26-56-37(69)22-54-39(71)24-58-43(75)28-62-50(82)34(31-88-19-5-47(66)79)63-44(76)29-59-40(72)25-55-36(68)21-53-38(70)23-57-42(74)27-61-49(33)81/h33-35H,1-32,52H2,(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,74)(H,58,75)(H,59,72)(H,60,73)(H,61,81)(H,62,82)(H,63,76)(H,64,77)(H,83,84)/t33-,34-,35-/m0/s1
InChIKeyNSGQTSDBMQLBLT-IMKBVMFZSA-N
XLogP-10.09
TPSA501.14 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds1
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.44
LogP ≤ 5-10.09
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Analyze (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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

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 (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 155371330) is (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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]1CCCCC(=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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 NSGQTSDBMQLBLT-IMKBVMFZSA-N. The full InChI is InChI=1S/C51H82N16O20S2/c52-33-3-1-2-4-46(78)65-7-13-85-15-9-66-11-17-87-18-12-67(10-16-86-14-8-65)48(80)6-20-89-32-35(51(83)84)64-45(77)30-60-41(73)26-56-37(69)22-54-39(71)24-58-43(75)28-62-50(82)34(31-88-19-5-47(66)79)63-44(76)29-59-40(72)25-55-36(68)21-53-38(70)23-57-42(74)27-61-49(33)81/h33-35H,1-32,52H2,(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,74)(H,58,75)(H,59,72)(H,60,73)(H,61,81)(H,62,82)(H,63,76)(H,64,77)(H,83,84)/t33-,34-,35-/m0/s1.
What are the key properties of (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 1303.44 g/mol, XLogP of -10.09, 1 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,31R,49S)-49-amino-8,15,18,21,24,27,30,33,36,39,42,45,48,54,61-pentadecaoxo-4,58,68-trioxa-11,64-dithia-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 155371330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).