(5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid

C35H44N8O13 — CID 100984012

About (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid

(5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid (PubChem CID 100984012) has the molecular formula C35H44N8O13 and a molecular weight of 784.78 g/mol. Its IUPAC name is (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid.

Molecular Properties

• Compound Name: (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid
• PubChem CID: 100984012
• Molecular Formula: C35H44N8O13
• Molecular Weight: 784.78 g/mol
• Exact Mass: 784.30
• IUPAC Name: (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C35H44N8O13/c1-3-17(2)29-34(51)38-22(9-11-27(36)45)31(48)41-25(16-28(37)46)32(49)39-23(35(52)53)12-13-56-26-10-6-19(43(54)55)15-21(26)30(47)40-24(33(50)42-29)14-18-4-7-20(44)8-5-18/h4-8,10,15,17,22-25,29,44H,3,9,11-14,16H2,1-2H3,(H2,36,45)(H2,37,46)(H,38,51)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,52,53)/t17-,22-,23+,24-,25-,29-/m0/s1
• InChIKey: LALMLGRBECCSEW-URRYAOHBSA-N
• XLogP: -1.37
• TPSA: 341.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.78
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid?

The IUPAC name of (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid (CID 100984012) is (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid.

What is the SMILES notation for (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid?

The canonical SMILES for (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])ccc2OCC[C@H](C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid?

The InChIKey is LALMLGRBECCSEW-URRYAOHBSA-N. The full InChI is InChI=1S/C35H44N8O13/c1-3-17(2)29-34(51)38-22(9-11-27(36)45)31(48)41-25(16-28(37)46)32(49)39-23(35(52)53)12-13-56-26-10-6-19(43(54)55)15-21(26)30(47)40-24(33(50)42-29)14-18-4-7-20(44)8-5-18/h4-8,10,15,17,22-25,29,44H,3,9,11-14,16H2,1-2H3,(H2,36,45)(H2,37,46)(H,38,51)(H,39,49)(H,40,47)(H,41,48)(H,42,50)(H,52,53)/t17-,22-,23+,24-,25-,29-/m0/s1.

What are the key properties of (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid?

(5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid has a molecular weight of 784.78 g/mol, XLogP of -1.37, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S,14S,17S)-8-(2-amino-2-oxoethyl)-11-(3-amino-3-oxopropyl)-14-[(2S)-butan-2-yl]-17-[(4-hydroxyphenyl)methyl]-22-nitro-7,10,13,16,19-pentaoxo-2-oxa-6,9,12,15,18-pentazabicyclo[18.4.0]tetracosa-1(20),21,23-triene-5-carboxylic acid is sourced from PubChem (CID 100984012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).