methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

C26H30N2O7 — CID 134867257

IUPACmethyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCOC(=O)C12O[C@@]34N(CCC[C@]3(CC(=O)OC(C)(C)C)C1=O)C(=O)C[C@]41c3ccccc3N(C)[C@H]21
InChIInChI=1S/C26H30N2O7/c1-22(2,3)34-18(30)14-23-11-8-12-28-17(29)13-24-15-9-6-7-10-16(15)27(4)19(24)25(20(23)31,21(32)33-5)35-26(23,24)28/h6-7,9-10,19H,8,11-14H2,1-5H3/t19-,23-,24+,25?,26-/m0/s1
InChIKeyKRHDYKSWCCVZKF-OJUDNHQSSA-N
MW482.53 g/mol
LogP1.71
Rot. Bonds3

About methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate

methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (PubChem CID 134867257) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
PubChem CID134867257
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Namemethyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
SMILESCOC(=O)C12O[C@@]34N(CCC[C@]3(CC(=O)OC(C)(C)C)C1=O)C(=O)C[C@]41c3ccccc3N(C)[C@H]21
InChIInChI=1S/C26H30N2O7/c1-22(2,3)34-18(30)14-23-11-8-12-28-17(29)13-24-15-9-6-7-10-16(15)27(4)19(24)25(20(23)31,21(32)33-5)35-26(23,24)28/h6-7,9-10,19H,8,11-14H2,1-5H3/t19-,23-,24+,25?,26-/m0/s1
InChIKeyKRHDYKSWCCVZKF-OJUDNHQSSA-N
XLogP1.71
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,10S,17R,18R)-17-ethyl-3-methyl-20-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 10317757
ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101351403
methyl (2R,10S,17S,18S)-17-ethyl-3-methyl-14-oxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 134939099
tert-butyl 2-[(2R,3R)-3-(2-fluorophenyl)-2-formyloxolan-3-yl]acetate
CID 161137630
methyl (1R,9R,10S,11S,12R,13R,19R)-12-ethyl-11-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 162873025
methyl (1R,9R,10S,11R,12R,14R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-14-iodo-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 139114739
ditert-butyl (1R,10R)-12,12-bis(ethenyl)-9-oxo-8,14-diazatetracyclo[8.7.0.01,13.02,7]heptadeca-2,4,6-triene-8,14-dicarboxylate
CID 135067446
dimethyl (1R,9S,12R)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate
CID 146160086
methyl 11-acetyloxy-12-ethyl-14-hydroxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate
CID 163058107
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
tert-butyl 1-butyl-2'-ethenyl-2'-hydroxy-4-oxospiro[azetidine-2,3'-indole]-1'-carboxylate
CID 11773166

Frequently Asked Questions

What is the IUPAC name of methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The IUPAC name of methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate (CID 134867257) is methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate.
What is the SMILES notation for methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The canonical SMILES for methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is COC(=O)C12O[C@@]34N(CCC[C@]3(CC(=O)OC(C)(C)C)C1=O)C(=O)C[C@]41c3ccccc3N(C)[C@H]21.
What is the InChIKey of methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
The InChIKey is KRHDYKSWCCVZKF-OJUDNHQSSA-N. The full InChI is InChI=1S/C26H30N2O7/c1-22(2,3)34-18(30)14-23-11-8-12-28-17(29)13-24-15-9-6-7-10-16(15)27(4)19(24)25(20(23)31,21(32)33-5)35-26(23,24)28/h6-7,9-10,19H,8,11-14H2,1-5H3/t19-,23-,24+,25?,26-/m0/s1.
What are the key properties of methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate?
methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,10R,17R,18R)-3-methyl-17-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-12,20-dioxo-19-oxa-3,13-diazahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate is sourced from PubChem (CID 134867257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).