(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

C35H48N6O5 — CID 54589603

IUPAC(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILESC=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2cn(Cc3ccccc3)nn2)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C
InChIInChI=1S/C35H48N6O5/c1-22(18-35(6,7)8)15-24(3)32-25(4)23(2)16-30(42)37-26(5)34(45)40(9)29(33(44)36-19-31(43)46-32)17-28-21-41(39-38-28)20-27-13-11-10-12-14-27/h10-15,18,21,25-26,29,32H,2,16-17,19-20H2,1,3-9H3,(H,36,44)(H,37,42)/b22-18+,24-15+/t25-,26+,29+,32+/m1/s1
InChIKeyJHEZWNWORXCFKC-RCLSJKJESA-N
MW632.81 g/mol
LogP3.76
Rot. Bonds6

About (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 54589603) has the molecular formula C35H48N6O5 and a molecular weight of 632.81 g/mol. Its IUPAC name is (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
PubChem CID54589603
Molecular FormulaC35H48N6O5
Molecular Weight632.81 g/mol
Exact Mass632.37
IUPAC Name(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILESC=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2cn(Cc3ccccc3)nn2)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C
InChIInChI=1S/C35H48N6O5/c1-22(18-35(6,7)8)15-24(3)32-25(4)23(2)16-30(42)37-26(5)34(45)40(9)29(33(44)36-19-31(43)46-32)17-28-21-41(39-38-28)20-27-13-11-10-12-14-27/h10-15,18,21,25-26,29,32H,2,16-17,19-20H2,1,3-9H3,(H,36,44)(H,37,42)/b22-18+,24-15+/t25-,26+,29+,32+/m1/s1
InChIKeyJHEZWNWORXCFKC-RCLSJKJESA-N
XLogP3.76
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.81
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (CID 54589603) is (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone is C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](Cc2cn(Cc3ccccc3)nn2)C(=O)NCC(=O)O[C@@H](/C(C)=C/C(C)=C/C(C)(C)C)[C@@H]1C.
What is the InChIKey of (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is JHEZWNWORXCFKC-RCLSJKJESA-N. The full InChI is InChI=1S/C35H48N6O5/c1-22(18-35(6,7)8)15-24(3)32-25(4)23(2)16-30(42)37-26(5)34(45)40(9)29(33(44)36-19-31(43)46-32)17-28-21-41(39-38-28)20-27-13-11-10-12-14-27/h10-15,18,21,25-26,29,32H,2,16-17,19-20H2,1,3-9H3,(H,36,44)(H,37,42)/b22-18+,24-15+/t25-,26+,29+,32+/m1/s1.
What are the key properties of (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
(6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 632.81 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,14R,15R)-6-[(1-benzyltriazol-4-yl)methyl]-7,9,14-trimethyl-13-methylidene-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 54589603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).