(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione

C28H35NO4 — CID 118728997

IUPAC(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
SMILESCC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C
InChIInChI=1S/C28H35NO4/c1-17-9-8-12-21-15-18(2)19(3)24-22(16-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)25(17)31/h5-8,10-15,17,19,21-24,30,33H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,19-,21-,22-,23+,24-,27+,28+/m0/s1
InChIKeyTUOTYDFTSBXZFM-SGLGPZDGSA-N
MW449.59 g/mol
LogP3.38
Rot. Bonds2

About (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione

(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione (PubChem CID 118728997) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione.

Molecular Properties

Compound Name(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
PubChem CID118728997
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
SMILESCC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C
InChIInChI=1S/C28H35NO4/c1-17-9-8-12-21-15-18(2)19(3)24-22(16-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)25(17)31/h5-8,10-15,17,19,21-24,30,33H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,19-,21-,22-,23+,24-,27+,28+/m0/s1
InChIKeyTUOTYDFTSBXZFM-SGLGPZDGSA-N
XLogP3.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione?
The IUPAC name of (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione (CID 118728997) is (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione.
What is the SMILES notation for (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione?
The canonical SMILES for (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione is CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C.
What is the InChIKey of (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione?
The InChIKey is TUOTYDFTSBXZFM-SGLGPZDGSA-N. The full InChI is InChI=1S/C28H35NO4/c1-17-9-8-12-21-15-18(2)19(3)24-22(16-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)25(17)31/h5-8,10-15,17,19,21-24,30,33H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,19-,21-,22-,23+,24-,27+,28+/m0/s1.
What are the key properties of (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione?
(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione has a molecular weight of 449.59 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione is sourced from PubChem (CID 118728997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).