(3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone

C25H32ClN5O7 — CID 163086869

About (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone

(3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone (PubChem CID 163086869) has the molecular formula C25H32ClN5O7 and a molecular weight of 550.01 g/mol. Its IUPAC name is (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone.

Molecular Properties

• Compound Name: (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
• PubChem CID: 163086869
• Molecular Formula: C25H32ClN5O7
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.20
• IUPAC Name: (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone
• SMILES: CC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]2CC=C(Cl)N2C1=O
• InChI: InChI=1S/C25H32ClN5O7/c1-3-15-25(38)31-18(9-10-19(31)26)23(36)30-21(13(2)33)24(37)29-17(12-32)22(35)28-16(11-20(34)27-15)14-7-5-4-6-8-14/h4-8,10,13,15-18,21,32-33H,3,9,11-12H2,1-2H3,(H,27,34)(H,28,35)(H,29,37)(H,30,36)/t13-,15-,16+,17+,18+,21-/m0/s1
• InChIKey: SFQJOHPCVIPIAK-NRJDFDKSSA-N
• XLogP: -0.83
• TPSA: 177.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone?

The IUPAC name of (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone (CID 163086869) is (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone.

What is the SMILES notation for (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone?

The canonical SMILES for (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone is CC[C@@H]1NC(=O)C[C@H](c2ccccc2)NC(=O)[C@@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]2CC=C(Cl)N2C1=O.

What is the InChIKey of (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone?

The InChIKey is SFQJOHPCVIPIAK-NRJDFDKSSA-N. The full InChI is InChI=1S/C25H32ClN5O7/c1-3-15-25(38)31-18(9-10-19(31)26)23(36)30-21(13(2)33)24(37)29-17(12-32)22(35)28-16(11-20(34)27-15)14-7-5-4-6-8-14/h4-8,10,13,15-18,21,32-33H,3,9,11-12H2,1-2H3,(H,27,34)(H,28,35)(H,29,37)(H,30,36)/t13-,15-,16+,17+,18+,21-/m0/s1.

What are the key properties of (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone?

(3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone has a molecular weight of 550.01 g/mol, XLogP of -0.83, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,10R,13S,16R)-19-chloro-3-ethyl-13-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadec-18-ene-2,5,9,12,15-pentone is sourced from PubChem (CID 163086869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).