methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate

C25H38O6 — CID 139265273

IUPACmethyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24C[C@@H]1C)C(=O)[C@H]3C
InChIInChI=1S/C25H38O6/c1-13-8-7-9-17-11-18(21(27)29-6)15(3)12-25(17)22-24(5,23(28)31-25)20(26)16(4)19(30-22)14(2)10-13/h13-19,22H,7-12H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,22-,24+,25+/m1/s1
InChIKeyCQGUZMLHIMAYNT-HWNWOGDVSA-N
MW434.57 g/mol
LogP3.94
Rot. Bonds1

About methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate

methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate (PubChem CID 139265273) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
PubChem CID139265273
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Namemethyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24C[C@@H]1C)C(=O)[C@H]3C
InChIInChI=1S/C25H38O6/c1-13-8-7-9-17-11-18(21(27)29-6)15(3)12-25(17)22-24(5,23(28)31-25)20(26)16(4)19(30-22)14(2)10-13/h13-19,22H,7-12H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,22-,24+,25+/m1/s1
InChIKeyCQGUZMLHIMAYNT-HWNWOGDVSA-N
XLogP3.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nor-Asbestinin A
CID 44566430
CID 46883182
CID 46883182
CID 46883183
CID 46883183
[(1S,2S,3R,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 16099438
[(1S,3S,4R,5R,6R,8S,9R,12S,13S)-6,9,12-trimethyl-3-(2-oxopropyl)-12-(3-oxopropyl)-2,11-dioxatricyclo[6.4.1.04,13]tridecan-5-yl] acetate
CID 16099444
Dispiro[furan-3(2H),2'(5'H)-furan-5',6''-[6H]naphtho[1,8-bc]furan]-2'',5(2''aH,4H)-dione, 5''a-[(acetyloxy)methyl]decahydro-2''a,7''-dimethyl-, (2'S,2''aS,5'R,5''aS,7''R,8''aR,8''bR)-
CID 101592487
(1R,2S,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938057
(1R,2R,5S,6S,9R,13R)-5,9,13-trimethyl-3,14-dioxatetracyclo[7.5.0.01,13.02,6]tetradecane-4,10-dione
CID 162938058
CID 162954999
CID 162954999
CID 162955000
CID 162955000
[(1S,2S,3S,4R,5R,7S,8R,11S,17S)-5,8,11-trimethyl-15-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
CID 163013013
methyl (3aS,5S,7aR)-5-methyl-7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,4-dioxo-3,3a,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 10593242

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate?
The IUPAC name of methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate (CID 139265273) is methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate?
The canonical SMILES for methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate is COC(=O)[C@H]1C[C@@H]2CCC[C@@H](C)C[C@@H](C)[C@H]3O[C@@H]4[C@@](C)(C(=O)O[C@@]24C[C@@H]1C)C(=O)[C@H]3C.
What is the InChIKey of methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate?
The InChIKey is CQGUZMLHIMAYNT-HWNWOGDVSA-N. The full InChI is InChI=1S/C25H38O6/c1-13-8-7-9-17-11-18(21(27)29-6)15(3)12-25(17)22-24(5,23(28)31-25)20(26)16(4)19(30-22)14(2)10-13/h13-19,22H,7-12H2,1-6H3/t13-,14-,15+,16+,17+,18+,19-,22-,24+,25+/m1/s1.
What are the key properties of methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate?
methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4-carboxylate is sourced from PubChem (CID 139265273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).