(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

C42H67NO7S — CID 58311004

IUPAC(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C42H67NO7S/c1-40(2,3)51(49,50)28-42(21-15-12-16-22-42)26-32(44)24-31-18-14-11-9-7-6-8-10-13-17-30(38(47)35(46)23-29-19-20-29)25-34(45)37-36-33(41(36,4)5)27-43(37)39(31)48/h29-31,33,36-37H,6-28H2,1-5H3/t30-,31-,33+,36+,37-/m1/s1
InChIKeyULUDQHDRIZVBRB-VSDAYDPRSA-N
MW730.06 g/mol
LogP8.03
Rot. Bonds10

About (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione

(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (PubChem CID 58311004) has the molecular formula C42H67NO7S and a molecular weight of 730.06 g/mol. Its IUPAC name is (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.

Molecular Properties

Compound Name(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
PubChem CID58311004
Molecular FormulaC42H67NO7S
Molecular Weight730.06 g/mol
Exact Mass729.46
IUPAC Name(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
SMILESCC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C42H67NO7S/c1-40(2,3)51(49,50)28-42(21-15-12-16-22-42)26-32(44)24-31-18-14-11-9-7-6-8-10-13-17-30(38(47)35(46)23-29-19-20-29)25-34(45)37-36-33(41(36,4)5)27-43(37)39(31)48/h29-31,33,36-37H,6-28H2,1-5H3/t30-,31-,33+,36+,37-/m1/s1
InChIKeyULUDQHDRIZVBRB-VSDAYDPRSA-N
XLogP8.03
TPSA122.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.06
LogP ≤ 58.03
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,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The IUPAC name of (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione (CID 58311004) is (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione.
What is the SMILES notation for (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The canonical SMILES for (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is CC1(C)[C@@H]2[C@H]3C(=O)C[C@H](C(=O)C(=O)CC4CC4)CCCCCCCCCC[C@H](CC(=O)CC4(CS(=O)(=O)C(C)(C)C)CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
The InChIKey is ULUDQHDRIZVBRB-VSDAYDPRSA-N. The full InChI is InChI=1S/C42H67NO7S/c1-40(2,3)51(49,50)28-42(21-15-12-16-22-42)26-32(44)24-31-18-14-11-9-7-6-8-10-13-17-30(38(47)35(46)23-29-19-20-29)25-34(45)37-36-33(41(36,4)5)27-43(37)39(31)48/h29-31,33,36-37H,6-28H2,1-5H3/t30-,31-,33+,36+,37-/m1/s1.
What are the key properties of (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione?
(3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione has a molecular weight of 730.06 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,14R,17S,18R,20S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-14-(3-cyclopropyl-2-oxopropanoyl)-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione is sourced from PubChem (CID 58311004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).