(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C42H41N5O9S — CID 70884889

IUPAC(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C42H41N5O9S/c48-35-36(49)41(54)46-33(23-30-11-6-18-57-30)39(52)45-32(22-26-12-15-27-9-4-5-10-28(27)19-26)37(50)44-31(20-24-7-2-1-3-8-24)38(51)47-34(42(55)56)21-25-13-16-29(17-14-25)43-40(35)53/h1-19,31-36,48-49H,20-23H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t31-,32+,33-,34+,35-,36-/m1/s1
InChIKeyRTWXZYXDWNDNRY-RNWIJBBMSA-N
MW791.88 g/mol
LogP1.87
Rot. Bonds7

About (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884889) has the molecular formula C42H41N5O9S and a molecular weight of 791.88 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884889
Molecular FormulaC42H41N5O9S
Molecular Weight791.88 g/mol
Exact Mass791.26
IUPAC Name(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C42H41N5O9S/c48-35-36(49)41(54)46-33(23-30-11-6-18-57-30)39(52)45-32(22-26-12-15-27-9-4-5-10-28(27)19-26)37(50)44-31(20-24-7-2-1-3-8-24)38(51)47-34(42(55)56)21-25-13-16-29(17-14-25)43-40(35)53/h1-19,31-36,48-49H,20-23H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t31-,32+,33-,34+,35-,36-/m1/s1
InChIKeyRTWXZYXDWNDNRY-RNWIJBBMSA-N
XLogP1.87
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 51.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'crown_ether', 'substructure': 'N/A'}

Analyze (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884889) is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is RTWXZYXDWNDNRY-RNWIJBBMSA-N. The full InChI is InChI=1S/C42H41N5O9S/c48-35-36(49)41(54)46-33(23-30-11-6-18-57-30)39(52)45-32(22-26-12-15-27-9-4-5-10-28(27)19-26)37(50)44-31(20-24-7-2-1-3-8-24)38(51)47-34(42(55)56)21-25-13-16-29(17-14-25)43-40(35)53/h1-19,31-36,48-49H,20-23H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t31-,32+,33-,34+,35-,36-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 791.88 g/mol, XLogP of 1.87, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-11-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).