(6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C38H48N4O7 — CID 58241891

About (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 58241891) has the molecular formula C38H48N4O7 and a molecular weight of 672.82 g/mol. Its IUPAC name is (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 58241891
• Molecular Formula: C38H48N4O7
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.35
• IUPAC Name: (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CC(C)[C@@H]1NCCOc2cc(O)ccc2CC[C@@H](C)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](C(C)O)N(C)C1=O
• InChI: InChI=1S/C38H48N4O7/c1-23(2)33-38(48)42(5)34(25(4)43)37(47)41-31(21-26-12-15-29(16-13-26)35(45)28-9-7-6-8-10-28)36(46)40-24(3)11-14-27-17-18-30(44)22-32(27)49-20-19-39-33/h6-10,12-13,15-18,22-25,31,33-34,39,43-44H,11,14,19-21H2,1-5H3,(H,40,46)(H,41,47)/t24-,25?,31-,33+,34+/m1/s1
• InChIKey: SGVMKGKLKBKRMF-CRCIEHGNSA-N
• XLogP: 3.00
• TPSA: 157.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 58241891) is (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC(C)[C@@H]1NCCOc2cc(O)ccc2CC[C@@H](C)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](C(C)O)N(C)C1=O.

What is the InChIKey of (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is SGVMKGKLKBKRMF-CRCIEHGNSA-N. The full InChI is InChI=1S/C38H48N4O7/c1-23(2)33-38(48)42(5)34(25(4)43)37(47)41-31(21-26-12-15-29(16-13-26)35(45)28-9-7-6-8-10-28)36(46)40-24(3)11-14-27-17-18-30(44)22-32(27)49-20-19-39-33/h6-10,12-13,15-18,22-25,31,33-34,39,43-44H,11,14,19-21H2,1-5H3,(H,40,46)(H,41,47)/t24-,25?,31-,33+,34+/m1/s1.

What are the key properties of (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 672.82 g/mol, XLogP of 3.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R,15R)-12-[(4-benzoylphenyl)methyl]-21-hydroxy-9-(1-hydroxyethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 58241891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).