[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate

C28H38N2O4 — CID 90125704

IUPAC[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6OC[C@@H](C)[C@@H](C)[C@H]6OC(C)=O)cc5c4CCN(C2)C13
InChIInChI=1S/C28H38N2O4/c1-5-19-10-18-11-23-25-21(8-9-30(13-18)26(19)23)22-12-20(6-7-24(22)29-25)34-28-27(33-17(4)31)16(3)15(2)14-32-28/h6-7,12,15-16,18-19,23,26-29H,5,8-11,13-14H2,1-4H3/t15-,16-,18+,19+,23+,26?,27-,28?/m1/s1
InChIKeyLCNQZGXOOOWEEK-PXCNQAQTSA-N
MW466.62 g/mol
LogP4.87
Rot. Bonds4

About [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate

[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate (PubChem CID 90125704) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate
PubChem CID90125704
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6OC[C@@H](C)[C@@H](C)[C@H]6OC(C)=O)cc5c4CCN(C2)C13
InChIInChI=1S/C28H38N2O4/c1-5-19-10-18-11-23-25-21(8-9-30(13-18)26(19)23)22-12-20(6-7-24(22)29-25)34-28-27(33-17(4)31)16(3)15(2)14-32-28/h6-7,12,15-16,18-19,23,26-29H,5,8-11,13-14H2,1-4H3/t15-,16-,18+,19+,23+,26?,27-,28?/m1/s1
InChIKeyLCNQZGXOOOWEEK-PXCNQAQTSA-N
XLogP4.87
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-amine
CID 172506215
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
17-ethyl-N,N-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-7-carboxamide
CID 172506207
(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl) N-benzylcarbamate
CID 71482777
2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid
CID 71482930
(1R,15S,17S)-7-chloro-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 169319952
(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 172506249
bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
CID 161411981
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-ol
CID 162901586
17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 90248602

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate (CID 90125704) is [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate is CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccc(OC6OC[C@@H](C)[C@@H](C)[C@H]6OC(C)=O)cc5c4CCN(C2)C13.
What is the InChIKey of [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is LCNQZGXOOOWEEK-PXCNQAQTSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-19-10-18-11-23-25-21(8-9-30(13-18)26(19)23)22-12-20(6-7-24(22)29-25)34-28-27(33-17(4)31)16(3)15(2)14-32-28/h6-7,12,15-16,18-19,23,26-29H,5,8-11,13-14H2,1-4H3/t15-,16-,18+,19+,23+,26?,27-,28?/m1/s1.
What are the key properties of [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate?
[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 466.62 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 90125704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).