(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C39H59NO7S — CID 58311020

IUPAC(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C39H59NO7S/c1-38(2)30-25-40-35(34(30)38)31(42)23-27(36(44)32(43)21-26-15-16-26)13-9-6-4-3-5-7-10-14-28(37(40)45)22-29(41)24-39(18-11-8-12-19-39)33-17-20-48(33,46)47/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33+,34+,35-/m1/s1
InChIKeyRHWSRGNZUHTQGY-UHBRATLMSA-N
MW685.97 g/mol
LogP6.61
Rot. Bonds9

About (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311020) has the molecular formula C39H59NO7S and a molecular weight of 685.97 g/mol. Its IUPAC name is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311020
Molecular FormulaC39H59NO7S
Molecular Weight685.97 g/mol
Exact Mass685.40
IUPAC Name(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C39H59NO7S/c1-38(2)30-25-40-35(34(30)38)31(42)23-27(36(44)32(43)21-26-15-16-26)13-9-6-4-3-5-7-10-14-28(37(40)45)22-29(41)24-39(18-11-8-12-19-39)33-17-20-48(33,46)47/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33+,34+,35-/m1/s1
InChIKeyRHWSRGNZUHTQGY-UHBRATLMSA-N
XLogP6.61
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.97
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311020) is (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCC[C@H](CC(=O)CC4([C@@H]5CCS5(=O)=O)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is RHWSRGNZUHTQGY-UHBRATLMSA-N. The full InChI is InChI=1S/C39H59NO7S/c1-38(2)30-25-40-35(34(30)38)31(42)23-27(36(44)32(43)21-26-15-16-26)13-9-6-4-3-5-7-10-14-28(37(40)45)22-29(41)24-39(18-11-8-12-19-39)33-17-20-48(33,46)47/h26-28,30,33-35H,3-25H2,1-2H3/t27-,28-,30+,33+,34+,35-/m1/s1.
What are the key properties of (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 685.97 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-[(2S)-1,1-dioxothietan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).