[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate

C27H26N2O6 — CID 166626594

IUPAC[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate
SMILESC#CCCC1(CCC(=O)O[C@H]2C[C@]34C(=O)O[C@H]5[C@H](O[C@H]6c7c(C)cc(=O)cc2c7[C@@H]3[C@@H]56)[C@H]4C)N=N1
InChIInChI=1S/C27H26N2O6/c1-4-5-7-26(28-29-26)8-6-17(31)33-16-11-27-13(3)22-24(35-25(27)32)20-21(27)19-15(16)10-14(30)9-12(2)18(19)23(20)34-22/h1,9-10,13,16,20-24H,5-8,11H2,2-3H3/t13-,16+,20-,21-,22-,23+,24-,27-/m1/s1
InChIKeySUWUZRWMMFEQHO-BVANDFLFSA-N
MW474.51 g/mol
LogP3.41
Rot. Bonds6

About [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate

[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate (PubChem CID 166626594) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate.

Molecular Properties

Compound Name[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate
PubChem CID166626594
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate
SMILESC#CCCC1(CCC(=O)O[C@H]2C[C@]34C(=O)O[C@H]5[C@H](O[C@H]6c7c(C)cc(=O)cc2c7[C@@H]3[C@@H]56)[C@H]4C)N=N1
InChIInChI=1S/C27H26N2O6/c1-4-5-7-26(28-29-26)8-6-17(31)33-16-11-27-13(3)22-24(35-25(27)32)20-21(27)19-15(16)10-14(30)9-12(2)18(19)23(20)34-22/h1,9-10,13,16,20-24H,5-8,11H2,2-3H3/t13-,16+,20-,21-,22-,23+,24-,27-/m1/s1
InChIKeySUWUZRWMMFEQHO-BVANDFLFSA-N
XLogP3.41
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate?
The IUPAC name of [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate (CID 166626594) is [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate.
What is the SMILES notation for [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate?
The canonical SMILES for [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate is C#CCCC1(CCC(=O)O[C@H]2C[C@]34C(=O)O[C@H]5[C@H](O[C@H]6c7c(C)cc(=O)cc2c7[C@@H]3[C@@H]56)[C@H]4C)N=N1.
What is the InChIKey of [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate?
The InChIKey is SUWUZRWMMFEQHO-BVANDFLFSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-4-5-7-26(28-29-26)8-6-17(31)33-16-11-27-13(3)22-24(35-25(27)32)20-21(27)19-15(16)10-14(30)9-12(2)18(19)23(20)34-22/h1,9-10,13,16,20-24H,5-8,11H2,2-3H3/t13-,16+,20-,21-,22-,23+,24-,27-/m1/s1.
What are the key properties of [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate?
[(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate has a molecular weight of 474.51 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,11S,12R,13R,15R,16R,19S)-8,19-dimethyl-6,18-dioxo-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-trien-3-yl] 3-(3-but-3-ynyldiazirin-3-yl)propanoate is sourced from PubChem (CID 166626594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).