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

C41H65NO8S — CID 58311253

IUPAC(3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C3(C)C
InChIInChI=1S/C41H65NO8S/c1-27-31(23-30(43)24-41(18-12-10-13-19-41)26-51(48,49)39(2,3)4)38(47)42-25-32-35(40(32,5)6)36(42)33(44)22-29(15-11-8-7-9-14-20-50-27)37(46)34(45)21-28-16-17-28/h27-29,31-32,35-36H,7-26H2,1-6H3/t27-,29+,31-,32-,35-,36+/m0/s1
InChIKeyABBAJHDRSMTTEZ-IRVJJUPUSA-N
MW732.04 g/mol
LogP6.87
Rot. Bonds10

About (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (PubChem CID 58311253) 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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
PubChem CID58311253
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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
SMILESC[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C3(C)C
InChIInChI=1S/C41H65NO8S/c1-27-31(23-30(43)24-41(18-12-10-13-19-41)26-51(48,49)39(2,3)4)38(47)42-25-32-35(40(32,5)6)36(42)33(44)22-29(15-11-8-7-9-14-20-50-27)37(46)34(45)21-28-16-17-28/h27-29,31-32,35-36H,7-26H2,1-6H3/t27-,29+,31-,32-,35-,36+/m0/s1
InChIKeyABBAJHDRSMTTEZ-IRVJJUPUSA-N
XLogP6.87
TPSA131.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.04
LogP ≤ 56.87
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'}

Analyze (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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-[(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]-6-cyclopropyl-3-propylhexane-1,4,5-trione
CID 58132632
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
CID 58132729
(3R)-3-butyl-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]-6-cyclopropylhexane-1,4,5-trione
CID 58132841
(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(2-cyclopropylethyl)hexane-1,4,5-trione
CID 58132909
(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
CID 58240928
N-cyclopropyl-2-[(3S,13R,16S,17R,19S)-18,18-dimethyl-3-[3-[1-[(5R)-2-methyl-1,1-dioxo-1,2-thiazolidin-5-yl]cyclohexyl]-2-oxopropyl]-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
CID 58310998
(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
(3R,12R,15S,16R,18S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-12-(3-cyclopropyl-2-oxopropanoyl)-17,17-dimethyl-1-azatricyclo[13.4.0.016,18]nonadecane-2,14-dione
CID 58311016
(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
(3R,13R,16S,17R,19S)-3-[3-[1-[(1R)-1-tert-butylsulfonylethyl]cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-5,5-dioxo-5lambda6-thia-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione
CID 58311022
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione (CID 58311253) is (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is C[C@@H]1OCCCCCCC[C@@H](C(=O)C(=O)CC2CC2)CC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C3(C)C.
What is the InChIKey of (3S,4S,13R,16S,17R,19S)-3-[3-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-oxopropyl]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione?
The InChIKey is ABBAJHDRSMTTEZ-IRVJJUPUSA-N. The full InChI is InChI=1S/C41H65NO8S/c1-27-31(23-30(43)24-41(18-12-10-13-19-41)26-51(48,49)39(2,3)4)38(47)42-25-32-35(40(32,5)6)36(42)33(44)22-29(15-11-8-7-9-14-20-50-27)37(46)34(45)21-28-16-17-28/h27-29,31-32,35-36H,7-26H2,1-6H3/t27-,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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione has a molecular weight of 732.04 g/mol, XLogP of 6.87, 10 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]-13-(3-cyclopropyl-2-oxopropanoyl)-4,18,18-trimethyl-5-oxa-1-azatricyclo[14.4.0.017,19]icosane-2,15-dione is sourced from PubChem (CID 58311253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).