(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

C28H39ClN4O5 — CID 135291085

About (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione

(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (PubChem CID 135291085) has the molecular formula C28H39ClN4O5 and a molecular weight of 547.10 g/mol. Its IUPAC name is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.

Molecular Properties

• Compound Name: (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
• PubChem CID: 135291085
• Molecular Formula: C28H39ClN4O5
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.26
• IUPAC Name: (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CO)NC1O
• InChI: InChI=1S/C28H39ClN4O5/c1-18(2)25-28(37)32-23(17-34)26(35)31-12-6-9-20-8-3-4-11-24(20)38-14-13-30-22(27(36)33-25)16-19-7-5-10-21(29)15-19/h3-5,7-8,10-11,15,18,22-23,25,28,30,32,34,37H,6,9,12-14,16-17H2,1-2H3,(H,31,35)(H,33,36)/t22-,23+,25-,28?/m1/s1
• InChIKey: SVIFELMEOPSJPO-CIZCENSBSA-N
• XLogP: 1.39
• TPSA: 131.95 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	547.10
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?

The IUPAC name of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione (CID 135291085) is (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione.

What is the SMILES notation for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?

The canonical SMILES for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)NCCOc2ccccc2CCCNC(=O)[C@H](CO)NC1O.

What is the InChIKey of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?

The InChIKey is SVIFELMEOPSJPO-CIZCENSBSA-N. The full InChI is InChI=1S/C28H39ClN4O5/c1-18(2)25-28(37)32-23(17-34)26(35)31-12-6-9-20-8-3-4-11-24(20)38-14-13-30-22(27(36)33-25)16-19-7-5-10-21(29)15-19/h3-5,7-8,10-11,15,18,22-23,25,28,30,32,34,37H,6,9,12-14,16-17H2,1-2H3,(H,31,35)(H,33,36)/t22-,23+,25-,28?/m1/s1.

What are the key properties of (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione?

(6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione has a molecular weight of 547.10 g/mol, XLogP of 1.39, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-6-[(3-chlorophenyl)methyl]-10-hydroxy-12-(hydroxymethyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione is sourced from PubChem (CID 135291085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).