(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

C19H22O9 — CID 101289526

IUPAC(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
SMILESC[C@@]12C(=O)O[C@H]3[C@@H]1[C@@](C)(C1=CC(=O)O[C@H]([C@@](C)(O)CO)[C@]14O[C@H]34)[C@H]1O[C@H]1[C@@H]2O
InChIInChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16-,17+,18+,19-/m0/s1
InChIKeyLCHSSOYHOCFOEO-KYKONKQOSA-N
MW394.38 g/mol
LogP-1.57
Rot. Bonds2

About (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

(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 (PubChem CID 101289526) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101289526
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name(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
SMILESC[C@@]12C(=O)O[C@H]3[C@@H]1[C@@](C)(C1=CC(=O)O[C@H]([C@@](C)(O)CO)[C@]14O[C@H]34)[C@H]1O[C@H]1[C@@H]2O
InChIInChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16-,17+,18+,19-/m0/s1
InChIKeyLCHSSOYHOCFOEO-KYKONKQOSA-N
XLogP-1.57
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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,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,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,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
(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,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
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)O[C@H]3[C@@H]1[C@@](C)(C1=CC(=O)O[C@H]([C@@](C)(O)CO)[C@]14O[C@H]34)[C@H]1O[C@H]1[C@@H]2O.
What is the InChIKey of (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?
The InChIKey is LCHSSOYHOCFOEO-KYKONKQOSA-N. The full InChI is InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16-,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 394.38 g/mol, XLogP of -1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101289526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).