(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

C20H24O9S — CID 101470114

IUPAC(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
SMILESCS(=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@@]231
InChIInChI=1S/C20H24O9S/c1-17(24,6-30(4)25)15-20-7(5-8(21)26-15)18(2)11-9(14(20)29-20)28-16(23)19(11,3)12(22)10-13(18)27-10/h5,9-15,22,24H,6H2,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17-,18+,19+,20-,30?/m0/s1
InChIKeyFTJAQTOZTDHBDI-VMBDWTJASA-N
MW440.47 g/mol
LogP-1.18
Rot. Bonds3

About (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione

(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (PubChem CID 101470114) has the molecular formula C20H24O9S and a molecular weight of 440.47 g/mol. Its IUPAC name is (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.

Molecular Properties

Compound Name(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
PubChem CID101470114
Molecular FormulaC20H24O9S
Molecular Weight440.47 g/mol
Exact Mass440.11
IUPAC Name(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
SMILESCS(=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@@]231
InChIInChI=1S/C20H24O9S/c1-17(24,6-30(4)25)15-20-7(5-8(21)26-15)18(2)11-9(14(20)29-20)28-16(23)19(11,3)12(22)10-13(18)27-10/h5,9-15,22,24H,6H2,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17-,18+,19+,20-,30?/m0/s1
InChIKeyFTJAQTOZTDHBDI-VMBDWTJASA-N
XLogP-1.18
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione with MolForge

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Related Compounds

(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101289526
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
(1S,4S,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 118701305
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18S)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 162934717
(2R,4S,5R,10S,11R,13S,14R,15R)-14-hydroxy-10,15-dimethyl-5-[(1S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 146028639
[(1S,2R,4S,5R,10S,11R,13R,14R,15R,18R)-10,15-dimethyl-7,16-dioxo-5-(1-propanoyloxyethyl)-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-en-14-yl] propanoate
CID 102194128
(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one
CID 102296026
(1S,2S,4R,5R,6R,9R,17S)-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-10,15-diene-7,14-dione
CID 162920954
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 101244023
(1S,2R,5S,6S,9R,10R,17S)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 6713066

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The IUPAC name of (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione (CID 101470114) is (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione.
What is the SMILES notation for (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The canonical SMILES for (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is CS(=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@]3(C)[C@H]4[C@H](OC(=O)[C@@]4(C)[C@@H](O)[C@H]4O[C@H]43)[C@H]3O[C@@]231.
What is the InChIKey of (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
The InChIKey is FTJAQTOZTDHBDI-VMBDWTJASA-N. The full InChI is InChI=1S/C20H24O9S/c1-17(24,6-30(4)25)15-20-7(5-8(21)26-15)18(2)11-9(14(20)29-20)28-16(23)19(11,3)12(22)10-13(18)27-10/h5,9-15,22,24H,6H2,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17-,18+,19+,20-,30?/m0/s1.
What are the key properties of (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione?
(1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione has a molecular weight of 440.47 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione is sourced from PubChem (CID 101470114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).