(3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C31H44N4O5 — CID 24969606

About (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 24969606) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 24969606
• Molecular Formula: C31H44N4O5
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.33
• IUPAC Name: (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C31H44N4O5/c1-6-10-26-31(38)35(4)22(3)29(36)34-27(19-23-14-16-25(39-5)17-15-23)30(37)32-18-9-12-24-11-7-8-13-28(24)40-21(2)20-33-26/h7-8,11,13-17,21-22,26-27,33H,6,9-10,12,18-20H2,1-5H3,(H,32,37)(H,34,36)/t21-,22-,26+,27-/m1/s1
• InChIKey: DLZIXNFHTSJWNC-PDMAMLTQSA-N
• XLogP: 2.86
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 24969606) is (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC[C@@H](C)Oc2ccccc2CCCNC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](C)N(C)C1=O.

What is the InChIKey of (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is DLZIXNFHTSJWNC-PDMAMLTQSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-6-10-26-31(38)35(4)22(3)29(36)34-27(19-23-14-16-25(39-5)17-15-23)30(37)32-18-9-12-24-11-7-8-13-28(24)40-21(2)20-33-26/h7-8,11,13-17,21-22,26-27,33H,6,9-10,12,18-20H2,1-5H3,(H,32,37)(H,34,36)/t21-,22-,26+,27-/m1/s1.

What are the key properties of (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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 552.72 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-12-[(4-methoxyphenyl)methyl]-3,8,9-trimethyl-6-propyl-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 24969606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).