(1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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 11648385

IUPAC(1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1
InChIKeyFMVOQLPSYHHBLW-GTCNGBCISA-N
MW465.59 g/mol
LogP3.25
Rot. Bonds2

About (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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 11648385) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione
PubChem CID11648385
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIInChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1
InChIKeyFMVOQLPSYHHBLW-GTCNGBCISA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-dihydroxy-6,8,14,15-tetramethyl-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,14-triene-3,19-dione (CID 11648385) is (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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@@](C)(O)C[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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 FMVOQLPSYHHBLW-GTCNGBCISA-N. The full InChI is InChI=1S/C28H35NO5/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)34-23(30)13-14-27(4,33)16-17/h5-8,10-14,17,21-22,24-25,31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,21-,22-,24-,25+,27+,28+/m0/s1.
What are the key properties of (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,6S,8S,10E,12S,13S,16S,17S)-17-benzyl-6,13-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 11648385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).