[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate

C26H24O9S — CID 11016699

IUPAC[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
SMILESCOc1c2c(cc3c4c(oc(=O)c13)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OC(C)=O)C4Sc1ccccc1)OCO2
InChIInChI=1S/C26H24O9S/c1-12(27)32-23-22-21(34-26(2,3)35-22)20-16(24(23)36-13-8-6-5-7-9-13)14-10-15-18(31-11-30-15)19(29-4)17(14)25(28)33-20/h5-10,21-24H,11H2,1-4H3/t21-,22-,23+,24?/m0/s1
InChIKeyHOHJKZXOKSVOBN-CYZFVCCVSA-N
MW512.54 g/mol
LogP4.50
Rot. Bonds4

About [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate

[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate (PubChem CID 11016699) has the molecular formula C26H24O9S and a molecular weight of 512.54 g/mol. Its IUPAC name is [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate.

Molecular Properties

Compound Name[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
PubChem CID11016699
Molecular FormulaC26H24O9S
Molecular Weight512.54 g/mol
Exact Mass512.11
IUPAC Name[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate
SMILESCOc1c2c(cc3c4c(oc(=O)c13)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OC(C)=O)C4Sc1ccccc1)OCO2
InChIInChI=1S/C26H24O9S/c1-12(27)32-23-22-21(34-26(2,3)35-22)20-16(24(23)36-13-8-6-5-7-9-13)14-10-15-18(31-11-30-15)19(29-4)17(14)25(28)33-20/h5-10,21-24H,11H2,1-4H3/t21-,22-,23+,24?/m0/s1
InChIKeyHOHJKZXOKSVOBN-CYZFVCCVSA-N
XLogP4.50
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate with MolForge

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Related Compounds

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2-[(5S)-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-[4-[(E)-2-phenylethenyl]phenyl]ethanone
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[(8S,9S,10S,11R)-11-acetyloxy-9-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-8-yl] benzoate
CID 10077212
[(13R,14S,18R,19S)-9-acetyloxy-12-[(4-methoxyphenyl)methyl]-16,16-dimethyl-11-oxo-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-19-yl] acetate
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[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
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[3,4,5,19-tetramethoxy-9,10-dimethyl-8-(2-methylbut-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
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[(8R,9S,10S,11S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
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[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-(3-phenylprop-2-enoyloxy)-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] 2-methylbut-2-enoate
CID 162843596
[(9S,10S,11S)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-oxo-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] acetate
CID 53355339

Frequently Asked Questions

What is the IUPAC name of [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate?
The IUPAC name of [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate (CID 11016699) is [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate.
What is the SMILES notation for [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate?
The canonical SMILES for [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate is COc1c2c(cc3c4c(oc(=O)c13)[C@@H]1OC(C)(C)O[C@@H]1[C@@H](OC(C)=O)C4Sc1ccccc1)OCO2.
What is the InChIKey of [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate?
The InChIKey is HOHJKZXOKSVOBN-CYZFVCCVSA-N. The full InChI is InChI=1S/C26H24O9S/c1-12(27)32-23-22-21(34-26(2,3)35-22)20-16(24(23)36-13-8-6-5-7-9-13)14-10-15-18(31-11-30-15)19(29-4)17(14)25(28)33-20/h5-10,21-24H,11H2,1-4H3/t21-,22-,23+,24?/m0/s1.
What are the key properties of [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate?
[(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate has a molecular weight of 512.54 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(14R,18S,19R)-9-methoxy-16,16-dimethyl-11-oxo-20-phenylsulfanyl-5,7,12,15,17-pentaoxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(13),2,4(8),9-tetraen-19-yl] acetate is sourced from PubChem (CID 11016699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).