(3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H44N4O7 — CID 22726555

About (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 22726555) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 22726555
• Molecular Formula: C30H44N4O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.32
• IUPAC Name: (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)C2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O
• InChI: InChI=1S/C30H44N4O7/c1-5-30(3)29(40)32-23(18-20-13-15-21(41-4)16-14-20)28(39)34-17-9-11-24(34)27(38)31-22(26(37)33-30)10-7-6-8-12-25(36)19(2)35/h13-16,19,22-24,35H,5-12,17-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,22+,23+,24?,30+/m1/s1
• InChIKey: OSKMWEWFCQXHKV-IUDPUGKESA-N
• XLogP: 1.40
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 22726555) is (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)C2CCCN2C(=O)[C@H](Cc2ccc(OC)cc2)NC1=O.

What is the InChIKey of (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is OSKMWEWFCQXHKV-IUDPUGKESA-N. The full InChI is InChI=1S/C30H44N4O7/c1-5-30(3)29(40)32-23(18-20-13-15-21(41-4)16-14-20)28(39)34-17-9-11-24(34)27(38)31-22(26(37)33-30)10-7-6-8-12-25(36)19(2)35/h13-16,19,22-24,35H,5-12,17-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,22+,23+,24?,30+/m1/s1.

What are the key properties of (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 572.70 g/mol, XLogP of 1.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S)-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-3-[(4-methoxyphenyl)methyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 22726555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).