(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid

C28H34N4O8 — CID 133080142

About (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid

(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid (PubChem CID 133080142) has the molecular formula C28H34N4O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid.

Molecular Properties

• Compound Name: (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
• PubChem CID: 133080142
• Molecular Formula: C28H34N4O8
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.24
• IUPAC Name: (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid
• SMILES: CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O
• InChI: InChI=1S/C28H34N4O8/c1-15(2)24-27(37)29-16(3)14-40-22-7-5-4-6-19(22)25(35)31-21(28(38)39)13-23(34)30-20(26(36)32-24)12-17-8-10-18(33)11-9-17/h4-11,15-16,20-21,24,33H,12-14H2,1-3H3,(H,29,37)(H,30,34)(H,31,35)(H,32,36)(H,38,39)/t16-,20-,21-,24+/m0/s1
• InChIKey: PYVWPEIDSPPJRT-IEUDEEBGSA-N
• XLogP: 0.73
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid?

The IUPAC name of (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid (CID 133080142) is (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid.

What is the SMILES notation for (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid?

The canonical SMILES for (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid is CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)O)NC(=O)c2ccccc2OC[C@H](C)NC1=O.

What is the InChIKey of (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid?

The InChIKey is PYVWPEIDSPPJRT-IEUDEEBGSA-N. The full InChI is InChI=1S/C28H34N4O8/c1-15(2)24-27(37)29-16(3)14-40-22-7-5-4-6-19(22)25(35)31-21(28(38)39)13-23(34)30-20(26(36)32-24)12-17-8-10-18(33)11-9-17/h4-11,15-16,20-21,24,33H,12-14H2,1-3H3,(H,29,37)(H,30,34)(H,31,35)(H,32,36)(H,38,39)/t16-,20-,21-,24+/m0/s1.

What are the key properties of (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid?

(4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid has a molecular weight of 554.60 g/mol, XLogP of 0.73, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxylic acid is sourced from PubChem (CID 133080142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).