[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate

C25H38O6 — CID 11166427

IUPAC[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
SMILESCOC1CC2=CCC[C@@H]3[C@@]4(C)CCC[C@](C)(COC(C)=O)[C@@H]4C[C@@H](O1)[C@@]23COC(C)=O
InChIInChI=1S/C25H38O6/c1-16(26)29-14-23(3)10-7-11-24(4)19-9-6-8-18-12-22(28-5)31-21(13-20(23)24)25(18,19)15-30-17(2)27/h8,19-22H,6-7,9-15H2,1-5H3/t19-,20+,21-,22?,23-,24-,25+/m1/s1
InChIKeyAUBJMTCXKMWLRL-WANGSUJLSA-N
MW434.57 g/mol
LogP4.41
Rot. Bonds5

About [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate

[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate (PubChem CID 11166427) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
PubChem CID11166427
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
SMILESCOC1CC2=CCC[C@@H]3[C@@]4(C)CCC[C@](C)(COC(C)=O)[C@@H]4C[C@@H](O1)[C@@]23COC(C)=O
InChIInChI=1S/C25H38O6/c1-16(26)29-14-23(3)10-7-11-24(4)19-9-6-8-18-12-22(28-5)31-21(13-20(23)24)25(18,19)15-30-17(2)27/h8,19-22H,6-7,9-15H2,1-5H3/t19-,20+,21-,22?,23-,24-,25+/m1/s1
InChIKeyAUBJMTCXKMWLRL-WANGSUJLSA-N
XLogP4.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate 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

[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-2,6-dimethyl-11,14-bis(phenylsulfanyl)-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate
CID 11387981
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
[(1R,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
[(4R,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,7a,8,9,10a,11,11a-tetradecahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate
CID 10948050
[(1S,4aR,4bS,7S,8S,10aS)-7-ethenyl-8-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 102287784
[(1R,4aR,4bR,6R,6aS,7R,10aS,10bR,12aR)-7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl]methyl acetate
CID 163122737
(7,8-diformyl-6-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-1-yl)methyl acetate
CID 163122736
(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
2-[7-(acetyloxymethyl)-4b,7,10a-trimethyl-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isoquinolin-2-yl]acetic acid
CID 163124934

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The IUPAC name of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate (CID 11166427) is [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate.
What is the SMILES notation for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The canonical SMILES for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate is COC1CC2=CCC[C@@H]3[C@@]4(C)CCC[C@](C)(COC(C)=O)[C@@H]4C[C@@H](O1)[C@@]23COC(C)=O.
What is the InChIKey of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
The InChIKey is AUBJMTCXKMWLRL-WANGSUJLSA-N. The full InChI is InChI=1S/C25H38O6/c1-16(26)29-14-23(3)10-7-11-24(4)19-9-6-8-18-12-22(28-5)31-21(13-20(23)24)25(18,19)15-30-17(2)27/h8,19-22H,6-7,9-15H2,1-5H3/t19-,20+,21-,22?,23-,24-,25+/m1/s1.
What are the key properties of [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate?
[(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate has a molecular weight of 434.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7R,9R,17R)-17-(acetyloxymethyl)-11-methoxy-2,6-dimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-13-en-6-yl]methyl acetate is sourced from PubChem (CID 11166427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).