[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate

C30H37NO6 — CID 11970174

IUPAC[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1
InChIKeyXHEQULXTQLICFN-QDNKZWAGSA-N
MW507.63 g/mol
LogP3.16
Rot. Bonds3

About [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate

[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate (PubChem CID 11970174) has the molecular formula C30H37NO6 and a molecular weight of 507.63 g/mol. Its IUPAC name is [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
PubChem CID11970174
Molecular FormulaC30H37NO6
Molecular Weight507.63 g/mol
Exact Mass507.26
IUPAC Name[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312
InChIInChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1
InChIKeyXHEQULXTQLICFN-QDNKZWAGSA-N
XLogP3.16
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate?
The IUPAC name of [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate (CID 11970174) is [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate?
The canonical SMILES for [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate is CC(=O)O[C@@H]1/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]312.
What is the InChIKey of [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate?
The InChIKey is XHEQULXTQLICFN-QDNKZWAGSA-N. The full InChI is InChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1.
What are the key properties of [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate?
[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate has a molecular weight of 507.63 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate is sourced from PubChem (CID 11970174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).