(3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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

C78H98N8O13 — CID 158394431

About (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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

(3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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 158394431) has the molecular formula C78H98N8O13 and a molecular weight of 1355.68 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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: 158394431
• Molecular Formula: C78H98N8O13
• Molecular Weight: 1355.68 g/mol
• Exact Mass: 1354.73
• IUPAC Name: (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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
• 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.C[C@@H]1CN[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)NCCCc2ccc(O)cc2O1
• InChI: InChI=1S/C40H50N4O6.C38H48N4O7/c1-26-25-42-36(30-11-6-4-7-12-30)40(49)44(3)27(2)38(47)43-34(39(48)41-22-10-15-29-20-21-33(45)24-35(29)50-26)23-28-16-18-32(19-17-28)37(46)31-13-8-5-9-14-31;1-23(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/h5,8-9,13-14,16-21,24,26-27,30,34,36,42,45H,4,6-7,10-12,15,22-23,25H2,1-3H3,(H,41,48)(H,43,47);6-10,12-13,15-18,22-25,31,33-34,39,43-44H,11,14,19-21H2,1-5H3,(H,40,46)(H,41,47)/t26-,27-,34-,36+;24-,25?,31-,33+,34+/m11/s1
• InChIKey: GXJHHTZHTIGQFN-FCHNUCDSSA-N
• XLogP: 7.57
• TPSA: 294.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.68
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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?

The IUPAC name of (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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 (CID 158394431) is (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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.

What is the SMILES notation for (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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?

The canonical SMILES for (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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 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.C[C@@H]1CN[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)C(=O)NCCCc2ccc(O)cc2O1.

What is the InChIKey of (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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?

The InChIKey is GXJHHTZHTIGQFN-FCHNUCDSSA-N. The full InChI is InChI=1S/C40H50N4O6.C38H48N4O7/c1-26-25-42-36(30-11-6-4-7-12-30)40(49)44(3)27(2)38(47)43-34(39(48)41-22-10-15-29-20-21-33(45)24-35(29)50-26)23-28-16-18-32(19-17-28)37(46)31-13-8-5-9-14-31;1-23(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/h5,8-9,13-14,16-21,24,26-27,30,34,36,42,45H,4,6-7,10-12,15,22-23,25H2,1-3H3,(H,41,48)(H,43,47);6-10,12-13,15-18,22-25,31,33-34,39,43-44H,11,14,19-21H2,1-5H3,(H,40,46)(H,41,47)/t26-,27-,34-,36+;24-,25?,31-,33+,34+/m11/s1.

What are the key properties of (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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?

(3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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 1355.68 g/mol, XLogP of 7.57, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-12-[(4-benzoylphenyl)methyl]-6-cyclohexyl-21-hydroxy-3,8,9-trimethyl-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 is sourced from PubChem (CID 158394431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).