(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone

C31H44N4O6 — CID 44563394

IUPAC(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone
SMILESC[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C31H44N4O6/c1-21(36)26(37)16-8-3-7-14-23-27(38)34-31(17-9-4-10-18-31)30(41)33-24(20-22-12-5-2-6-13-22)29(40)35-19-11-15-25(35)28(39)32-23/h2,5-6,12-13,21,23-25,36H,3-4,7-11,14-20H2,1H3,(H,32,39)(H,33,41)(H,34,38)/t21-,23-,24-,25+/m0/s1
InChIKeyCJANBLJYNHLFGY-BELIEFIBSA-N
MW568.72 g/mol
LogP1.92
Rot. Bonds9

About (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone (PubChem CID 44563394) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone
PubChem CID44563394
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Name(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone
SMILESC[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)NC1=O
InChIInChI=1S/C31H44N4O6/c1-21(36)26(37)16-8-3-7-14-23-27(38)34-31(17-9-4-10-18-31)30(41)33-24(20-22-12-5-2-6-13-22)29(40)35-19-11-15-25(35)28(39)32-23/h2,5-6,12-13,21,23-25,36H,3-4,7-11,14-20H2,1H3,(H,32,39)(H,33,41)(H,34,38)/t21-,23-,24-,25+/m0/s1
InChIKeyCJANBLJYNHLFGY-BELIEFIBSA-N
XLogP1.92
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone?
The IUPAC name of (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone (CID 44563394) is (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone.
What is the SMILES notation for (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone?
The canonical SMILES for (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone is C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCCCC2)NC1=O.
What is the InChIKey of (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone?
The InChIKey is CJANBLJYNHLFGY-BELIEFIBSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-21(36)26(37)16-8-3-7-14-23-27(38)34-31(17-9-4-10-18-31)30(41)33-24(20-22-12-5-2-6-13-22)29(40)35-19-11-15-25(35)28(39)32-23/h2,5-6,12-13,21,23-25,36H,3-4,7-11,14-20H2,1H3,(H,32,39)(H,33,41)(H,34,38)/t21-,23-,24-,25+/m0/s1.
What are the key properties of (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone?
(3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone has a molecular weight of 568.72 g/mol, XLogP of 1.92, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]spiro[1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-6,1'-cyclohexane]-2,5,8,11-tetrone is sourced from PubChem (CID 44563394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).