(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone

C30H42N2O8 — CID 126480079

About (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone

(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone (PubChem CID 126480079) has the molecular formula C30H42N2O8 and a molecular weight of 558.67 g/mol. Its IUPAC name is (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone.

Molecular Properties

• Compound Name: (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
• PubChem CID: 126480079
• Molecular Formula: C30H42N2O8
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.29
• IUPAC Name: (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone
• SMILES: COC1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C
• InChI: InChI=1S/C30H42N2O8/c1-20-12-10-16-28(34)32-24(17-23-13-7-6-8-14-23)30(36)40-19-26(38-5)21(2)11-9-15-27(33)31-22(3)29(35)39-18-25(20)37-4/h6-14,20-22,24-26H,15-19H2,1-5H3,(H,31,33)(H,32,34)/b11-9+,12-10+/t20-,21-,22+,24+,25-,26?/m1/s1
• InChIKey: NDMZHZXJCWIFEN-BYQJZRGZSA-N
• XLogP: 2.51
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone?

The IUPAC name of (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone (CID 126480079) is (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone.

What is the SMILES notation for (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone?

The canonical SMILES for (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone is COC1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@@H](C)[C@H](OC)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]1C.

What is the InChIKey of (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone?

The InChIKey is NDMZHZXJCWIFEN-BYQJZRGZSA-N. The full InChI is InChI=1S/C30H42N2O8/c1-20-12-10-16-28(34)32-24(17-23-13-7-6-8-14-23)30(36)40-19-26(38-5)21(2)11-9-15-27(33)31-22(3)29(35)39-18-25(20)37-4/h6-14,20-22,24-26H,15-19H2,1-5H3,(H,31,33)(H,32,34)/b11-9+,12-10+/t20-,21-,22+,24+,25-,26?/m1/s1.

What are the key properties of (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone?

(3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone has a molecular weight of 558.67 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7E,9R,10S,14S,18E,20R)-3-benzyl-10,21-dimethoxy-9,14,20-trimethyl-1,12-dioxa-4,15-diazacyclodocosa-7,18-diene-2,5,13,16-tetrone is sourced from PubChem (CID 126480079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).