[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate

C27H32O8 — CID 10648561

IUPAC[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1c2cc3c(c4c2C2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3
InChIInChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13?,14-,15-,21+,27?/m0/s1
InChIKeyJHTGXHCLRHKLER-CGJHHAQRSA-N
MW484.55 g/mol
LogP4.37
Rot. Bonds5

About [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate

[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate (PubChem CID 10648561) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate
PubChem CID10648561
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@H]1c2cc3c(c4c2C2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3
InChIInChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13?,14-,15-,21+,27?/m0/s1
InChIKeyJHTGXHCLRHKLER-CGJHHAQRSA-N
XLogP4.37
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate with MolForge

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Related Compounds

(15-hydroxy-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl) 2-methylbutanoate
CID 14729095
[(12S,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
CID 10458792
(19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl) (E)-2-methylbut-2-enoate
CID 14755539
[(1S,12S,13R,14S)-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-12-yl] (E)-2-methylbut-2-enoate
CID 171935455
[14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-(2-methylbut-2-enoyloxy)-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbut-2-enoate
CID 138112821
[(10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 2-methylbutanoate
CID 53389762
[(12R,13S,14S,15S)-14-hydroxy-18,19-dimethoxy-13,14-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] benzoate
CID 16757389
[(1S,13R,14R,15E)-18-methoxy-13,14-dimethyl-19,20-dioxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,15,17-pentaen-12-yl] (Z)-2-methylbut-2-enoate
CID 5478964
(1R,11S,12S,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
CID 162889047
(14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
CID 162898456
[(1S,12R,13S,14S,15S)-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-12-propanoyloxy-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl] (Z)-2-methylbut-2-enoate
CID 163189802
(12-acetyloxy-14-hydroxy-19,20-dimethoxy-13,14-dimethyl-18-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,19-pentaen-15-yl) 2-methylbut-2-enoate
CID 162945919

Frequently Asked Questions

What is the IUPAC name of [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate?
The IUPAC name of [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate (CID 10648561) is [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate.
What is the SMILES notation for [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate?
The canonical SMILES for [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@H]1c2cc3c(c4c2C2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@H](C)[C@@H]1C)OCO3.
What is the InChIKey of [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate?
The InChIKey is JHTGXHCLRHKLER-CGJHHAQRSA-N. The full InChI is InChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13?,14-,15-,21+,27?/m0/s1.
What are the key properties of [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate?
[(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate has a molecular weight of 484.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(12R,13S,14S)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.01,16.04,21.05,9]henicosa-4(21),5(9),10,16,18-pentaen-12-yl] 2-methylbutanoate is sourced from PubChem (CID 10648561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).