(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid

C49H73N17O20S3 — CID 159175182

IUPAC(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid
SMILESN[C@H]1CSCCC(=O)NCCn2c(=O)n3c(=O)n(c2=O)CCNC(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)CCC(=O)N[C@H](C(=O)O)CSCCC(=O)NCC3
InChIInChI=1S/C49H73N17O20S3/c50-30-25-87-14-5-34(70)51-8-11-64-47(84)65-12-9-52-35(71)6-15-88-26-31(62-43(79)24-59-41(77)22-57-39(75)19-55-33(69)3-1-29(68)18-60-44(30)80)45(81)61-23-42(78)58-21-40(76)56-20-38(74)54-17-28(67)2-4-37(73)63-32(46(82)83)27-89-16-7-36(72)53-10-13-66(48(64)85)49(65)86/h30-32H,1-27,50H2,(H,51,70)(H,52,71)(H,53,72)(H,54,74)(H,55,69)(H,56,76)(H,57,75)(H,58,78)(H,59,77)(H,60,80)(H,61,81)(H,62,79)(H,63,73)(H,82,83)/t30-,31-,32-/m0/s1
InChIKeyKMEMUTPJBPEBEB-CPCREDONSA-N
MW1316.42 g/mol
LogP-11.07
Rot. Bonds1

About (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid

(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid (PubChem CID 159175182) has the molecular formula C49H73N17O20S3 and a molecular weight of 1316.42 g/mol. Its IUPAC name is (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid.

Molecular Properties

Compound Name(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid
PubChem CID159175182
Molecular FormulaC49H73N17O20S3
Molecular Weight1316.42 g/mol
Exact Mass1315.44
IUPAC Name(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid
SMILESN[C@H]1CSCCC(=O)NCCn2c(=O)n3c(=O)n(c2=O)CCNC(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)CCC(=O)N[C@H](C(=O)O)CSCCC(=O)NCC3
InChIInChI=1S/C49H73N17O20S3/c50-30-25-87-14-5-34(70)51-8-11-64-47(84)65-12-9-52-35(71)6-15-88-26-31(62-43(79)24-59-41(77)22-57-39(75)19-55-33(69)3-1-29(68)18-60-44(30)80)45(81)61-23-42(78)58-21-40(76)56-20-38(74)54-17-28(67)2-4-37(73)63-32(46(82)83)27-89-16-7-36(72)53-10-13-66(48(64)85)49(65)86/h30-32H,1-27,50H2,(H,51,70)(H,52,71)(H,53,72)(H,54,74)(H,55,69)(H,56,76)(H,57,75)(H,58,78)(H,59,77)(H,60,80)(H,61,81)(H,62,79)(H,63,73)(H,82,83)/t30-,31-,32-/m0/s1
InChIKeyKMEMUTPJBPEBEB-CPCREDONSA-N
XLogP-11.07
TPSA541.76 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds1
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.42
LogP ≤ 5-11.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Analyze (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid?
The IUPAC name of (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid (CID 159175182) is (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid.
What is the SMILES notation for (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid?
The canonical SMILES for (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid is N[C@H]1CSCCC(=O)NCCn2c(=O)n3c(=O)n(c2=O)CCNC(=O)CCSC[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)CNC1=O)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)CCC(=O)N[C@H](C(=O)O)CSCCC(=O)NCC3.
What is the InChIKey of (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid?
The InChIKey is KMEMUTPJBPEBEB-CPCREDONSA-N. The full InChI is InChI=1S/C49H73N17O20S3/c50-30-25-87-14-5-34(70)51-8-11-64-47(84)65-12-9-52-35(71)6-15-88-26-31(62-43(79)24-59-41(77)22-57-39(75)19-55-33(69)3-1-29(68)18-60-44(30)80)45(81)61-23-42(78)58-21-40(76)56-20-38(74)54-17-28(67)2-4-37(73)63-32(46(82)83)27-89-16-7-36(72)53-10-13-66(48(64)85)49(65)86/h30-32H,1-27,50H2,(H,51,70)(H,52,71)(H,53,72)(H,54,74)(H,55,69)(H,56,76)(H,57,75)(H,58,78)(H,59,77)(H,60,80)(H,61,81)(H,62,79)(H,63,73)(H,82,83)/t30-,31-,32-/m0/s1.
What are the key properties of (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid?
(12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid has a molecular weight of 1316.42 g/mol, XLogP of -11.07, 1 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,30R,48R)-48-amino-2,7,14,17,20,23,26,29,32,35,38,41,44,47,53,58,62,67-octadecaoxo-10,50,65-trithia-1,3,6,13,19,22,25,28,31,34,37,40,46,54,57,61-hexadecazatricyclo[28.28.8.13,57]heptahexacontane-12-carboxylic acid is sourced from PubChem (CID 159175182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).