(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione

C28H35NO5 — CID 156583078

IUPAC(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C/C=C(\C)C(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/h5-8,10-13,16,18,21-22,24-26,31-32H,4,9,14-15H2,1-3H3,(H,29,33)/b12-8+,17-13+/t16-,18+,21-,22-,24-,25?,26+,28+/m0/s1
InChIKeyWAGIIPICCBFVHJ-RSCQHCRCSA-N
MW465.59 g/mol
LogP3.10
Rot. Bonds2

About (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione

(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione (PubChem CID 156583078) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione.

Molecular Properties

Compound Name(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione
PubChem CID156583078
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C/C=C(\C)C(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/h5-8,10-13,16,18,21-22,24-26,31-32H,4,9,14-15H2,1-3H3,(H,29,33)/b12-8+,17-13+/t16-,18+,21-,22-,24-,25?,26+,28+/m0/s1
InChIKeyWAGIIPICCBFVHJ-RSCQHCRCSA-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,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione?
The IUPAC name of (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione (CID 156583078) is (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione.
What is the SMILES notation for (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione?
The canonical SMILES for (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C/C=C(\C)C(O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O.
What is the InChIKey of (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione?
The InChIKey is WAGIIPICCBFVHJ-RSCQHCRCSA-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/h5-8,10-13,16,18,21-22,24-26,31-32H,4,9,14-15H2,1-3H3,(H,29,33)/b12-8+,17-13+/t16-,18+,21-,22-,24-,25?,26+,28+/m0/s1.
What are the key properties of (1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione?
(1S,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-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,5E,8S,10E,12S,13S,15S,16S,17S)-17-benzyl-7,13-dihydroxy-6,8,15-trimethyl-14-methylidene-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-5,10-diene-3,19-dione is sourced from PubChem (CID 156583078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).