(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

C41H65NO8S — CID 58311106

IUPAC(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C41H65NO8S/c1-8-9-19-33(44)37(46)29-18-14-11-10-12-17-22-50-28(2)31(38(47)42-26-32-35(40(32,6)7)36(42)34(45)23-29)24-30(43)25-41(20-15-13-16-21-41)27-51(48,49)39(3,4)5/h8,28-29,31-32,35-36H,1,9-27H2,2-7H3/t28-,29+,31-,32-,35-,36+/m0/s1
InChIKeyMATXQAZQDBLDTH-UFFGZFPUSA-N
MW732.04 g/mol
LogP7.04
Rot. Bonds11

About (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione

(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311106) has the molecular formula C41H65NO8S and a molecular weight of 732.04 g/mol. Its IUPAC name is (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.

Molecular Properties

Compound Name(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311106
Molecular FormulaC41H65NO8S
Molecular Weight732.04 g/mol
Exact Mass731.44
IUPAC Name(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C41H65NO8S/c1-8-9-19-33(44)37(46)29-18-14-11-10-12-17-22-50-28(2)31(38(47)42-26-32-35(40(32,6)7)36(42)34(45)23-29)24-30(43)25-41(20-15-13-16-21-41)27-51(48,49)39(3,4)5/h8,28-29,31-32,35-36H,1,9-27H2,2-7H3/t28-,29+,31-,32-,35-,36+/m0/s1
InChIKeyMATXQAZQDBLDTH-UFFGZFPUSA-N
XLogP7.04
TPSA131.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.04
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione with MolForge

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Related Compounds

(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132320
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(4,4-dioxo-1,4-oxathian-3-yl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132351
(3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(2-cyclopropylethyl)non-8-ene-1,4,5-trione
CID 58132503
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(2R)-3,3-dioxo-1,3-oxathiolan-2-yl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]non-8-ene-1,4,5-trione
CID 58132510
(3R)-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
CID 58132559
2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311026
(3S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311051
(3R,14R,17S,18R,20S)-14-(3-cyclopropyl-2-oxopropanoyl)-3-[3-[1-(3,3-dioxo-1,3-oxathiolan-2-yl)cyclohexyl]-2-oxopropyl]-19,19-dimethyl-1-azatricyclo[15.4.0.018,20]henicosane-2,16-dione
CID 58311057
N-[(2S)-2-tert-butyl-5-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]-4-oxopentyl]-N-methylethanesulfonamide
CID 58311143
N-[(2S)-2-tert-butyl-4-oxo-5-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]pentyl]-N-methylethanesulfonamide
CID 58311197
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-3-[2-oxo-3-[1-(2-propan-2-ylsulfonylpropan-2-yl)cyclohexyl]propyl]-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58311207
2-[(3S,13R,16S,17R,19S)-3-[3-[1-[(2S)-1,1-dioxothiolan-2-yl]cyclohexyl]-2-oxopropyl]-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
CID 58311210

Frequently Asked Questions

What is the IUPAC name of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The IUPAC name of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311106) is (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione.
What is the SMILES notation for (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The canonical SMILES for (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C=CCCC(=O)C(=O)[C@@H]1CCCCCCCO[C@@H](C)[C@H](CC(=O)CC2(CS(=O)(=O)C(C)(C)C)CCCCC2)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is MATXQAZQDBLDTH-UFFGZFPUSA-N. The full InChI is InChI=1S/C41H65NO8S/c1-8-9-19-33(44)37(46)29-18-14-11-10-12-17-22-50-28(2)31(38(47)42-26-32-35(40(32,6)7)36(42)34(45)23-29)24-30(43)25-41(20-15-13-16-21-41)27-51(48,49)39(3,4)5/h8,28-29,31-32,35-36H,1,9-27H2,2-7H3/t28-,29+,31-,32-,35-,36+/m0/s1.
What are the key properties of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 732.04 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-4,18,18-trimethyl-13-(2-oxohex-5-enoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).