[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate

C28H39NO6 — CID 10743515

IUPAC[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/C(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33)/b11-10+,16-13+/t18-,21+,22+,23-,24+,26+,28-/m1/s1
InChIKeyHRURGVWLTOSBPC-MQXVAIJUSA-N
MW485.62 g/mol
LogP4.07
Rot. Bonds4

About [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate

[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate (PubChem CID 10743515) has the molecular formula C28H39NO6 and a molecular weight of 485.62 g/mol. Its IUPAC name is [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
PubChem CID10743515
Molecular FormulaC28H39NO6
Molecular Weight485.62 g/mol
Exact Mass485.28
IUPAC Name[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate
SMILESCC(=O)O[C@H]1/C=C/C(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33)/b11-10+,16-13+/t18-,21+,22+,23-,24+,26+,28-/m1/s1
InChIKeyHRURGVWLTOSBPC-MQXVAIJUSA-N
XLogP4.07
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate with MolForge

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Related Compounds

(1S,3Z,5R,6S,9Z,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 101294919
(1S,3E,5S,6S,9E,11S,14S,15R,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 20839478
(1R,3Z,5R,6R,9Z,11R,14R,15S,16S)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923310
(1S,3E,5R,6S,9Z,11S,14R,15R,16R)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 162923315
(1S,3E,9E,11S,14S,15R,16S)-5-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
CID 10762685
(1R,3E,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,5,18-trione
CID 177463253
(1R,9E,11S,14S,15R,16S)-5,6-dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 177406865
(1S,4R,5S,6S,9E,11S,14R,15R,16S)-5,6-dihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 96577641
(1S,4R,5S,6S,9Z,11S,14S,15S,16R)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 162906125
(1R,4S,5R,6R,9Z,11R,14R,15S,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 162906132
(1R,4R,5R,9Z,11S,14S,15R,16R)-5-hydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
CID 163096976
(1S,3R,6R,9E,11S,14S,15R,16S)-3,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
CID 169492094

Frequently Asked Questions

What is the IUPAC name of [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The IUPAC name of [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate (CID 10743515) is [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate.
What is the SMILES notation for [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The canonical SMILES for [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate is CC(=O)O[C@H]1/C=C/C(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
The InChIKey is HRURGVWLTOSBPC-MQXVAIJUSA-N. The full InChI is InChI=1S/C28H39NO6/c1-15(2)12-22-26-18(5)17(4)14-21-13-16(3)8-9-23(34-19(6)30)24(35-20(7)31)10-11-25(32)28(21,26)27(33)29-22/h10-11,13-15,18,21-24,26H,8-9,12H2,1-7H3,(H,29,33)/b11-10+,16-13+/t18-,21+,22+,23-,24+,26+,28-/m1/s1.
What are the key properties of [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate?
[(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate has a molecular weight of 485.62 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3E,5S,6R,9E,11S,14S,15R,16S)-5-acetyloxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-6-yl] acetate is sourced from PubChem (CID 10743515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).