(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione

C28H35NO6 — CID 6440595

IUPAC(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23CC2(O)OC2C(C)(O)C(=O)C(C)C/C=C/C3C1O
InChIInChI=1S/C28H35NO6/c1-15-9-8-12-19-22(30)17(3)16(2)21-20(13-18-10-6-5-7-11-18)29-25(32)27(19,21)14-28(34)24(35-28)26(4,33)23(15)31/h5-8,10-12,15-16,19-22,24,30,33-34H,3,9,13-14H2,1-2,4H3,(H,29,32)/b12-8+
InChIKeyKHXIYTOCQZQSDM-XYOKQWHBSA-N
MW481.59 g/mol
LogP1.91
Rot. Bonds2

About (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione

(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione (PubChem CID 6440595) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione.

Molecular Properties

Compound Name(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione
PubChem CID6440595
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23CC2(O)OC2C(C)(O)C(=O)C(C)C/C=C/C3C1O
InChIInChI=1S/C28H35NO6/c1-15-9-8-12-19-22(30)17(3)16(2)21-20(13-18-10-6-5-7-11-18)29-25(32)27(19,21)14-28(34)24(35-28)26(4,33)23(15)31/h5-8,10-12,15-16,19-22,24,30,33-34H,3,9,13-14H2,1-2,4H3,(H,29,32)/b12-8+
InChIKeyKHXIYTOCQZQSDM-XYOKQWHBSA-N
XLogP1.91
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione with MolForge

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Related Compounds

[(1R,2S,3S,5R,6R,8S,10Z,12R,13S,15S,16R,17S)-17-benzyl-6,13-dihydroxy-6,8,15-trimethyl-14-methylidene-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
CID 131875473
[(1R,2R,3Z,5R,7R,9Z,11S,12S,14R,15R,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 98475982
[(1S,2S,5R,7S,11R,12S,14S,15S,16R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 163087541
[(3E,7S,9E,12S,14S,15R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 58560015
[(1R,2R,3Z,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
CID 166604442
(1R,4R,5S,7S,11R,12S,14R,15R,16S)-16-benzyl-4,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,18-dione
CID 162926447
16-benzyl-2,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9-trien-18-one
CID 162837809
(1R,5S,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162957790
(1R,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-diene-2,18-dione
CID 162982058
(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
19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 2919
(1S,4E,12E,14S,15S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
CID 24884072

Frequently Asked Questions

What is the IUPAC name of (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione?
The IUPAC name of (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione (CID 6440595) is (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione.
What is the SMILES notation for (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione?
The canonical SMILES for (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione is C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23CC2(O)OC2C(C)(O)C(=O)C(C)C/C=C/C3C1O.
What is the InChIKey of (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione?
The InChIKey is KHXIYTOCQZQSDM-XYOKQWHBSA-N. The full InChI is InChI=1S/C28H35NO6/c1-15-9-8-12-19-22(30)17(3)16(2)21-20(13-18-10-6-5-7-11-18)29-25(32)27(19,21)14-28(34)24(35-28)26(4,33)23(15)31/h5-8,10-12,15-16,19-22,24,30,33-34H,3,9,13-14H2,1-2,4H3,(H,29,32)/b12-8+.
What are the key properties of (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione?
(10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione has a molecular weight of 481.59 g/mol, XLogP of 1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-17-benzyl-3,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione is sourced from PubChem (CID 6440595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).