N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

C30H39N3O7 — CID 118351102

About N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 118351102) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
• PubChem CID: 118351102
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
• SMILES: CCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)N(C)C1=O
• InChI: InChI=1S/C30H39N3O7/c1-6-17(2)26-29(38)33(5)19(4)24(32-27(36)21-14-10-11-15-23(21)34)28(37)31-22(16-20-12-8-7-9-13-20)25(35)18(3)30(39)40-26/h7-15,17-19,22,24-26,34-35H,6,16H2,1-5H3,(H,31,37)(H,32,36)/t17?,18-,19-,22+,24+,25+,26?/m1/s1
• InChIKey: ASAACIMQLLZCHO-QCSMLEGUSA-N
• XLogP: 2.03
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide (CID 118351102) is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide.

What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is CCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)N(C)C1=O.

What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

The InChIKey is ASAACIMQLLZCHO-QCSMLEGUSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-6-17(2)26-29(38)33(5)19(4)24(32-27(36)21-14-10-11-15-23(21)34)28(37)31-22(16-20-12-8-7-9-13-20)25(35)18(3)30(39)40-26/h7-15,17-19,22,24-26,34-35H,6,16H2,1-5H3,(H,31,37)(H,32,36)/t17?,18-,19-,22+,24+,25+,26?/m1/s1.

What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 553.66 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118351102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).