methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate

C32H53NO5 — CID 58311087

IUPACmethyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
SMILESCOC(=O)CCC(=O)C(C)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C32H53NO5/c1-21(25(34)16-17-27(36)38-7)23-15-13-11-9-8-10-12-14-18-31(3,4)22(2)30(37)33-20-24-28(32(24,5)6)29(33)26(35)19-23/h21-24,28-29H,8-20H2,1-7H3/t21?,22-,23-,24?,28+,29-/m1/s1
InChIKeyUHPVVPXFWMIOFW-VAIFHOFJSA-N
MW531.78 g/mol
LogP6.39
Rot. Bonds5

About methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate

methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate (PubChem CID 58311087) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate.

Molecular Properties

Compound Namemethyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
PubChem CID58311087
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Namemethyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate
SMILESCOC(=O)CCC(=O)C(C)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C
InChIInChI=1S/C32H53NO5/c1-21(25(34)16-17-27(36)38-7)23-15-13-11-9-8-10-12-14-18-31(3,4)22(2)30(37)33-20-24-28(32(24,5)6)29(33)26(35)19-23/h21-24,28-29H,8-20H2,1-7H3/t21?,22-,23-,24?,28+,29-/m1/s1
InChIKeyUHPVVPXFWMIOFW-VAIFHOFJSA-N
XLogP6.39
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-10,10-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311158
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-6,6-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311194
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-7,7-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311277
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-8,8-difluoro-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311331
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate
CID 58262678
methyl (2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58262728
tert-butyl 2-[(3R,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311059
[4-cyclopropyl-2-oxo-1-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]butyl] acetate
CID 58311092
tert-butyl 2-[(3S,4S,13R,16S,17R,19S)-4,18,18-trimethyl-2,15-dioxo-13-(2-oxohexanoyl)-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311103
methyl (3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosane-14-carboxylate
CID 58311124
tert-butyl 2-tert-butyl-5-[(3R,14R,17S,18R,20S)-19,19-dimethyl-14-oxamoyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-3-yl]-4-oxopentanoate
CID 58311128
tert-butyl 2-[(3S,13R,16S,17R,19S)-13-(3-cyclopropyl-2-oxopropanoyl)-18,18-dimethyl-2,15-dioxo-5-oxa-1-azatricyclo[14.4.0.017,19]icosan-3-yl]acetate
CID 58311224

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?
The IUPAC name of methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate (CID 58311087) is methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate.
What is the SMILES notation for methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?
The canonical SMILES for methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate is COC(=O)CCC(=O)C(C)[C@@H]1CCCCCCCCCC(C)(C)[C@H](C)C(=O)N2CC3[C@@H]([C@H]2C(=O)C1)C3(C)C.
What is the InChIKey of methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?
The InChIKey is UHPVVPXFWMIOFW-VAIFHOFJSA-N. The full InChI is InChI=1S/C32H53NO5/c1-21(25(34)16-17-27(36)38-7)23-15-13-11-9-8-10-12-14-18-31(3,4)22(2)30(37)33-20-24-28(32(24,5)6)29(33)26(35)19-23/h21-24,28-29H,8-20H2,1-7H3/t21?,22-,23-,24?,28+,29-/m1/s1.
What are the key properties of methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate?
methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate has a molecular weight of 531.78 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-5-[(3S,14R,17S,18R)-3,4,4,19,19-pentamethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]hexanoate is sourced from PubChem (CID 58311087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).