N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide

C29H34N2O8 — CID 118347270

About N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide

N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide (PubChem CID 118347270) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
• PubChem CID: 118347270
• Molecular Formula: C29H34N2O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
• SMILES: C[C@H]1CC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
• InChI: InChI=1S/C29H34N2O8/c1-16-14-22(33)26(23-12-13-38-23)39-29(37)17(2)25(34)20(15-18-8-4-3-5-9-18)30-28(36)24(16)31-27(35)19-10-6-7-11-21(19)32/h3-11,16-17,20,23-26,32,34H,12-15H2,1-2H3,(H,30,36)(H,31,35)/t16-,17+,20-,23?,24-,25-,26?/m0/s1
• InChIKey: VNHAMCKMPDOFOA-CSDUJJOFSA-N
• XLogP: 1.52
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?

The IUPAC name of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide (CID 118347270) is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide.

What is the SMILES notation for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?

The canonical SMILES for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide is C[C@H]1CC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.

What is the InChIKey of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?

The InChIKey is VNHAMCKMPDOFOA-CSDUJJOFSA-N. The full InChI is InChI=1S/C29H34N2O8/c1-16-14-22(33)26(23-12-13-38-23)39-29(37)17(2)25(34)20(15-18-8-4-3-5-9-18)30-28(36)24(16)31-27(35)19-10-6-7-11-21(19)32/h3-11,16-17,20,23-26,32,34H,12-15H2,1-2H3,(H,30,36)(H,31,35)/t16-,17+,20-,23?,24-,25-,26?/m0/s1.

What are the key properties of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?

N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide has a molecular weight of 538.60 g/mol, XLogP of 1.52, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118347270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).