(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C30H48N4O4 — CID 59778937

About (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59778937) has the molecular formula C30H48N4O4 and a molecular weight of 528.74 g/mol. Its IUPAC name is (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59778937
• Molecular Formula: C30H48N4O4
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.37
• IUPAC Name: (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@@H](C)Oc2ccccc2CCCNC1=O
• InChI: InChI=1S/C30H48N4O4/c1-20(2)18-25-29(36)31-17-11-15-23-12-9-10-16-26(23)38-21(3)19-32-27(24-13-7-6-8-14-24)30(37)34(5)22(4)28(35)33-25/h9-10,12,16,20-22,24-25,27,32H,6-8,11,13-15,17-19H2,1-5H3,(H,31,36)(H,33,35)/t21-,22-,25-,27+/m1/s1
• InChIKey: VMTQLDMSVWHKJS-JRCQBRFGSA-N
• XLogP: 3.43
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59778937) is (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CC(C)C[C@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@H](C2CCCCC2)NC[C@@H](C)Oc2ccccc2CCCNC1=O.

What is the InChIKey of (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is VMTQLDMSVWHKJS-JRCQBRFGSA-N. The full InChI is InChI=1S/C30H48N4O4/c1-20(2)18-25-29(36)31-17-11-15-23-12-9-10-16-26(23)38-21(3)19-32-27(24-13-7-6-8-14-24)30(37)34(5)22(4)28(35)33-25/h9-10,12,16,20-22,24-25,27,32H,6-8,11,13-15,17-19H2,1-5H3,(H,31,36)(H,33,35)/t21-,22-,25-,27+/m1/s1.

What are the key properties of (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 528.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-6-cyclohexyl-3,8,9-trimethyl-12-(2-methylpropyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 59778937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).