(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

C25H33Cl2N5O7 — CID 15236158

About (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (PubChem CID 15236158) has the molecular formula C25H33Cl2N5O7 and a molecular weight of 586.47 g/mol. Its IUPAC name is (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

Molecular Properties

• Compound Name: (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• PubChem CID: 15236158
• Molecular Formula: C25H33Cl2N5O7
• Molecular Weight: 586.47 g/mol
• Exact Mass: 585.18
• IUPAC Name: (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
• SMILES: CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H]([C@H](C)O)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C25H33Cl2N5O7/c1-3-15-22(36)30-17(11-33)23(37)29-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(39)32-10-14(26)19(27)21(32)24(38)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)/t12-,14+,15-,16+,17-,19+,20-,21-/m0/s1
• InChIKey: LOHHRJVRAMTARJ-FKOMMSEQSA-N
• XLogP: -1.09
• TPSA: 177.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The IUPAC name of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone (CID 15236158) is (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone.

What is the SMILES notation for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The canonical SMILES for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H]([C@H](C)O)NC(=O)C[C@H](c2ccccc2)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

The InChIKey is LOHHRJVRAMTARJ-FKOMMSEQSA-N. The full InChI is InChI=1S/C25H33Cl2N5O7/c1-3-15-22(36)30-17(11-33)23(37)29-16(13-7-5-4-6-8-13)9-18(35)31-20(12(2)34)25(39)32-10-14(26)19(27)21(32)24(38)28-15/h4-8,12,14-17,19-21,33-34H,3,9-11H2,1-2H3,(H,28,38)(H,29,37)(H,30,36)(H,31,35)/t12-,14+,15-,16+,17-,19+,20-,21-/m0/s1.

What are the key properties of (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone?

(3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone has a molecular weight of 586.47 g/mol, XLogP of -1.09, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,10S,13S,16R,17S,18R)-17,18-dichloro-13-ethyl-3-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone is sourced from PubChem (CID 15236158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).