(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid

C47H74N16O20S3 — CID 155371340

IUPAC(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)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/C47H74N16O20S3/c48-29-23-84-26-42(74)61-1-7-81-9-3-62-4-10-83-12-6-63(5-11-82-8-2-61)44(76)28-86-25-31(47(79)80)60-41(73)22-56-37(69)18-52-33(65)14-50-35(67)16-54-39(71)20-58-46(78)30(24-85-27-43(62)75)59-40(72)21-55-36(68)17-51-32(64)13-49-34(66)15-53-38(70)19-57-45(29)77/h29-31H,1-28,48H2,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t29-,30-,31-/m0/s1
InChIKeyJKSPKCWLPNMBTE-CHQNGUEUSA-N
MW1279.40 g/mol
LogP-11.69
Rot. Bonds1

About (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid

(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid (PubChem CID 155371340) has the molecular formula C47H74N16O20S3 and a molecular weight of 1279.40 g/mol. Its IUPAC name is (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid.

Molecular Properties

Compound Name(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
PubChem CID155371340
Molecular FormulaC47H74N16O20S3
Molecular Weight1279.40 g/mol
Exact Mass1278.44
IUPAC Name(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid
SMILESN[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)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/C47H74N16O20S3/c48-29-23-84-26-42(74)61-1-7-81-9-3-62-4-10-83-12-6-63(5-11-82-8-2-61)44(76)28-86-25-31(47(79)80)60-41(73)22-56-37(69)18-52-33(65)14-50-35(67)16-54-39(71)20-58-46(78)30(24-85-27-43(62)75)59-40(72)21-55-36(68)17-51-32(64)13-49-34(66)15-53-38(70)19-57-45(29)77/h29-31H,1-28,48H2,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t29-,30-,31-/m0/s1
InChIKeyJKSPKCWLPNMBTE-CHQNGUEUSA-N
XLogP-11.69
TPSA501.14 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds1
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.40
LogP ≤ 5-11.69
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Analyze (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The IUPAC name of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid (CID 155371340) is (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid.
What is the SMILES notation for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The canonical SMILES for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid is N[C@H]1CSCC(=O)N2CCOCCN3CCOCCN(CCOCC2)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 (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
The InChIKey is JKSPKCWLPNMBTE-CHQNGUEUSA-N. The full InChI is InChI=1S/C47H74N16O20S3/c48-29-23-84-26-42(74)61-1-7-81-9-3-62-4-10-83-12-6-63(5-11-82-8-2-61)44(76)28-86-25-31(47(79)80)60-41(73)22-56-37(69)18-52-33(65)14-50-35(67)16-54-39(71)20-58-46(78)30(24-85-27-43(62)75)59-40(72)21-55-36(68)17-51-32(64)13-49-34(66)15-53-38(70)19-57-45(29)77/h29-31H,1-28,48H2,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)(H,57,77)(H,58,78)(H,59,72)(H,60,73)(H,79,80)/t29-,30-,31-/m0/s1.
What are the key properties of (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid?
(6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid has a molecular weight of 1279.40 g/mol, XLogP of -11.69, 1 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,24R,42R)-42-amino-2,8,11,14,17,20,23,26,29,32,35,38,41,46,64-pentadecaoxo-50,56,61-trioxa-4,44,66-trithia-1,7,10,13,16,19,22,25,28,31,34,37,40,47,53-pentadecazatricyclo[45.11.5.424,53]heptahexacontane-6-carboxylic acid is sourced from PubChem (CID 155371340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).