[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate

C31H39NO7 — CID 57335328

IUPAC[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
SMILESCC[C@]1(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)[C@H]2O[C@H]21
InChIInChI=1S/C31H39NO7/c1-6-30(37)26(35)16(2)11-10-14-21-24(34)18(4)17(3)23-22(15-20-12-8-7-9-13-20)32-29(36)31(21,23)28(38-19(5)33)25-27(30)39-25/h7-10,12-14,16,21-25,27-28,34,37H,6,11,15H2,1-5H3,(H,32,36)/b14-10+/t16-,21-,22-,23-,24+,25-,27+,28+,30-,31-/m0/s1
InChIKeyVEXZEQWVUKCHNC-UGWQHBBHSA-N
MW537.65 g/mol
LogP2.66
Rot. Bonds4

About [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate

[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate (PubChem CID 57335328) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
PubChem CID57335328
Molecular FormulaC31H39NO7
Molecular Weight537.65 g/mol
Exact Mass537.27
IUPAC Name[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
SMILESCC[C@]1(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)[C@H]2O[C@H]21
InChIInChI=1S/C31H39NO7/c1-6-30(37)26(35)16(2)11-10-14-21-24(34)18(4)17(3)23-22(15-20-12-8-7-9-13-20)32-29(36)31(21,23)28(38-19(5)33)25-27(30)39-25/h7-10,12-14,16,21-25,27-28,34,37H,6,11,15H2,1-5H3,(H,32,36)/b14-10+/t16-,21-,22-,23-,24+,25-,27+,28+,30-,31-/m0/s1
InChIKeyVEXZEQWVUKCHNC-UGWQHBBHSA-N
XLogP2.66
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate?
The IUPAC name of [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate (CID 57335328) is [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate?
The canonical SMILES for [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate is CC[C@]1(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](OC(C)=O)[C@H]2O[C@H]21.
What is the InChIKey of [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate?
The InChIKey is VEXZEQWVUKCHNC-UGWQHBBHSA-N. The full InChI is InChI=1S/C31H39NO7/c1-6-30(37)26(35)16(2)11-10-14-21-24(34)18(4)17(3)23-22(15-20-12-8-7-9-13-20)32-29(36)31(21,23)28(38-19(5)33)25-27(30)39-25/h7-10,12-14,16,21-25,27-28,34,37H,6,11,15H2,1-5H3,(H,32,36)/b14-10+/t16-,21-,22-,23-,24+,25-,27+,28+,30-,31-/m0/s1.
What are the key properties of [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate?
[(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate has a molecular weight of 537.65 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R,6R,8S,10E,12R,13S,16R,17S)-17-benzyl-6-ethyl-6,13-dihydroxy-8,14,15-trimethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate is sourced from PubChem (CID 57335328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).