(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H44N4O6 — CID 11731378

IUPAC(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30+/m0/s1
InChIKeyNJEYLEUCEPGDMG-QSCRDCPQSA-N
MW556.70 g/mol
LogP1.63
Rot. Bonds10

About (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 11731378) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID11731378
Molecular FormulaC30H44N4O6
Molecular Weight556.70 g/mol
Exact Mass556.33
IUPAC Name(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30+/m0/s1
InChIKeyNJEYLEUCEPGDMG-QSCRDCPQSA-N
XLogP1.63
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 11731378) is (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-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)[C@H]2C[C@H](C)CN2C(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is NJEYLEUCEPGDMG-QSCRDCPQSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-5-30(4)29(40)32-23(17-21-12-8-6-9-13-21)28(39)34-18-19(2)16-24(34)27(38)31-22(26(37)33-30)14-10-7-11-15-25(36)20(3)35/h6,8-9,12-13,19-20,22-24,35H,5,7,10-11,14-18H2,1-4H3,(H,31,38)(H,32,40)(H,33,37)/t19-,20+,22-,23-,24+,30+/m0/s1.
What are the key properties of (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 556.70 g/mol, XLogP of 1.63, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,14S)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6,14-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 11731378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).