[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

C20H27N3O5 — CID 15939898

IUPAC[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)[C@@H](O)[C@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2/t11-,12-,13-,15-,16+,17+,18-/m0/s1
InChIKeyJCBFTVVDJBFDDD-IVTQDWLDSA-N
MW389.45 g/mol
LogP-0.02
Rot. Bonds2

About [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate

[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (PubChem CID 15939898) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
PubChem CID15939898
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
SMILESO=C(O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)[C@@H](O)[C@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1
InChIInChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2/t11-,12-,13-,15-,16+,17+,18-/m0/s1
InChIKeyJCBFTVVDJBFDDD-IVTQDWLDSA-N
XLogP-0.02
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate (CID 15939898) is [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate is O=C(O[C@H]1CCN2C[C@@H]3C[C@@H](CN4C(=O)[C@@H](O)[C@H](O)C[C@H]34)[C@@H]2C1)c1ccc[nH]1.
What is the InChIKey of [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
The InChIKey is JCBFTVVDJBFDDD-IVTQDWLDSA-N. The full InChI is InChI=1S/C20H27N3O5/c24-17-8-16-11-6-12(10-23(16)19(26)18(17)25)15-7-13(3-5-22(15)9-11)28-20(27)14-2-1-4-21-14/h1-2,4,11-13,15-18,21,24-25H,3,5-10H2/t11-,12-,13-,15-,16+,17+,18-/m0/s1.
What are the key properties of [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate?
[(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate has a molecular weight of 389.45 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,9S,10R,12R,13S)-12,13-dihydroxy-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 15939898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).