(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

C22H24O7 — CID 162889047

IUPAC(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
SMILESCOC1=C(OC)C(=O)[C@]23C(=C1)C[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2
InChIInChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21-,22-/m1/s1
InChIKeyZIWBGKHKHFLTJE-OVMXICIISA-N
MW400.43 g/mol
LogP2.77
Rot. Bonds3

About (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

(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 (PubChem CID 162889047) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162889047
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(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
SMILESCOC1=C(OC)C(=O)[C@]23C(=C1)C[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2
InChIInChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21-,22-/m1/s1
InChIKeyZIWBGKHKHFLTJE-OVMXICIISA-N
XLogP2.77
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

[(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
[(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
[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
(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
(1R,12S,13S,14R)-2',6',9-trimethoxy-13,14-dimethylspiro[5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-11,4'-cyclohexa-2,5-diene]-1'-one
CID 71505936
[(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
[(11R,12S,13S)-12-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] 2-methylbut-2-enoate
CID 3001654
(Z)-1-[(9S,10S,11S)-3,10-dihydroxy-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-methylbut-2-en-1-one
CID 46883431
(8R)-4-methoxy-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-8-ol
CID 125118334
[(11R,13R)-3,22-dimethoxy-13-methyl-12-methylidene-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate
CID 24905754
[(9R,10R,11R)-10-hydroxy-3,4,5,19-tetramethoxy-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-methylbut-2-enoate
CID 170924365
(8E)-3,4,5,22-tetramethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,15,17(21)-heptaen-10-one
CID 11091215

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1=C(OC)C(=O)[C@]23C(=C1)C[C@@H](C)[C@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2.
What is the InChIKey of (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?
The InChIKey is ZIWBGKHKHFLTJE-OVMXICIISA-N. The full InChI is InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.43 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162889047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).