(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

C28H35NO5 — CID 11518356

IUPAC(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1
InChIKeyJQLNBKBPJIXYBO-YHBIJTCLSA-N
MW465.59 g/mol
LogP3.10
Rot. Bonds2

About (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione

(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione (PubChem CID 11518356) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione.

Molecular Properties

Compound Name(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
PubChem CID11518356
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
SMILESCC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1
InChIKeyJQLNBKBPJIXYBO-YHBIJTCLSA-N
XLogP3.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5311281
CID 5311281
CID 5458428
CID 5458428
CID 5458383
CID 5458383
CID 13892285
CID 13892285
CID 6438347
CID 6438347
CID 6440868
CID 6440868
CID 6364615
CID 6364615
CID 493867
CID 493867
CID 5368686
CID 5368686
CID 21668730
CID 21668730
CID 44583793
CID 44583793
CID 6257035
CID 6257035

Frequently Asked Questions

What is the IUPAC name of (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The IUPAC name of (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione (CID 11518356) is (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione.
What is the SMILES notation for (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The canonical SMILES for (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione is CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
The InChIKey is JQLNBKBPJIXYBO-YHBIJTCLSA-N. The full InChI is InChI=1S/C28H35NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-14,16-17,21-22,24-26,31-32H,9,15H2,1-4H3,(H,29,33)/b12-8+,14-13+/t16-,17-,21-,22-,24-,25+,26+,28+/m0/s1.
What are the key properties of (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione?
(1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione has a molecular weight of 465.59 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6S,7R,8S,10E,12S,13S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione is sourced from PubChem (CID 11518356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).