[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate

C33H41NO7 — CID 165430404

IUPAC[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](OC(C)=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O
InChIInChI=1S/C33H41NO7/c1-20-11-9-15-26(39-23(4)35)17-18-29(37)41-33-27(16-10-12-20)31(40-24(5)36)22(3)21(2)30(33)28(34-32(33)38)19-25-13-7-6-8-14-25/h6-8,10,13-14,16-18,20-21,26-28,30-31H,3,9,11-12,15,19H2,1-2,4-5H3,(H,34,38)/b16-10+,18-17+/t20-,21-,26-,27+,28+,30+,31-,33-/m1/s1
InChIKeyYQSPNPOQAUTCOF-CPVBRIGKSA-N
MW563.69 g/mol
LogP4.63
Rot. Bonds4

About [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate

[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate (PubChem CID 165430404) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate
PubChem CID165430404
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate
SMILESC=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](OC(C)=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O
InChIInChI=1S/C33H41NO7/c1-20-11-9-15-26(39-23(4)35)17-18-29(37)41-33-27(16-10-12-20)31(40-24(5)36)22(3)21(2)30(33)28(34-32(33)38)19-25-13-7-6-8-14-25/h6-8,10,13-14,16-18,20-21,26-28,30-31H,3,9,11-12,15,19H2,1-2,4-5H3,(H,34,38)/b16-10+,18-17+/t20-,21-,26-,27+,28+,30+,31-,33-/m1/s1
InChIKeyYQSPNPOQAUTCOF-CPVBRIGKSA-N
XLogP4.63
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate?
The IUPAC name of [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate (CID 165430404) is [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate.
What is the SMILES notation for [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate?
The canonical SMILES for [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate is C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](OC(C)=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate?
The InChIKey is YQSPNPOQAUTCOF-CPVBRIGKSA-N. The full InChI is InChI=1S/C33H41NO7/c1-20-11-9-15-26(39-23(4)35)17-18-29(37)41-33-27(16-10-12-20)31(40-24(5)36)22(3)21(2)30(33)28(34-32(33)38)19-25-13-7-6-8-14-25/h6-8,10,13-14,16-18,20-21,26-28,30-31H,3,9,11-12,15,19H2,1-2,4-5H3,(H,34,38)/b16-10+,18-17+/t20-,21-,26-,27+,28+,30+,31-,33-/m1/s1.
What are the key properties of [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate?
[(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate has a molecular weight of 563.69 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-15-acetyloxy-19-benzyl-10,17-dimethyl-16-methylidene-3,21-dioxo-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-dien-6-yl] acetate is sourced from PubChem (CID 165430404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).