methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate

C25H36O8 — CID 4678001

IUPACmethyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)C2OC23C2CCC4(O)CC(OC(C)=O)CCC4(C)C2CCC13C
InChIInChI=1S/C25H36O8/c1-13(26)31-15-6-9-22(3)16-7-10-23(4)18(21(28)30-5)19(32-14(2)27)20-25(23,33-20)17(16)8-11-24(22,29)12-15/h15-20,29H,6-12H2,1-5H3
InChIKeyKVLXHBCFRJQGBL-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.54
Rot. Bonds3

About methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate

methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate (PubChem CID 4678001) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate.

Molecular Properties

Compound Namemethyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
PubChem CID4678001
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Namemethyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
SMILESCOC(=O)C1C(OC(C)=O)C2OC23C2CCC4(O)CC(OC(C)=O)CCC4(C)C2CCC13C
InChIInChI=1S/C25H36O8/c1-13(26)31-15-6-9-22(3)16-7-10-23(4)18(21(28)30-5)19(32-14(2)27)20-25(23,33-20)17(16)8-11-24(22,29)12-15/h15-20,29H,6-12H2,1-5H3
InChIKeyKVLXHBCFRJQGBL-UHFFFAOYSA-N
XLogP2.54
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate with MolForge

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Related Compounds

methyl (2S,4R,5R,6R,7R,11S,14S)-5,14-diacetyloxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate
CID 10297542
methyl (8S,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295667
[(2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
CID 10203770
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-14-[methoxycarbonyl(methyl)amino]-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872970
[(3S,5S,8R,9S,10R,13R)-5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10182028
methyl (3R,5R,8R,9S,10R,13R,14R,17S)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571308
methyl (3S,5R,8S,9R,10R,13R,14S,17R)-3-acetyloxy-10-(acetyloxymethyl)-5,14-dihydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 124911253
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-14-piperazin-1-yl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 118872969
[14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 162856048
[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-(1-oxobut-2-en-2-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
CID 162856049
methyl (3S,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8-acetyloxy-9a-hydroxy-3a,5b-dimethyl-3-octyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carboxylate
CID 100974572
2-[[8-[[(4R,5R,6R,7R,10S,11R,14S,16S)-5-acetyloxy-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 137324569

Frequently Asked Questions

What is the IUPAC name of methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The IUPAC name of methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate (CID 4678001) is methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate.
What is the SMILES notation for methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The canonical SMILES for methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate is COC(=O)C1C(OC(C)=O)C2OC23C2CCC4(O)CC(OC(C)=O)CCC4(C)C2CCC13C.
What is the InChIKey of methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
The InChIKey is KVLXHBCFRJQGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-13(26)31-15-6-9-22(3)16-7-10-23(4)18(21(28)30-5)19(32-14(2)27)20-25(23,33-20)17(16)8-11-24(22,29)12-15/h15-20,29H,6-12H2,1-5H3.
What are the key properties of methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate?
methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,14-diacetyloxy-16-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-6-carboxylate is sourced from PubChem (CID 4678001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).