(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

C20H24O6 — CID 163190797

IUPAC(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=C1[C@@H](O)[C@@H]2OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
InChIInChI=1S/C20H24O6/c1-8-4-12(21)18(24)19(3)10(8)5-13-20-7-25-16(17(19)20)15(23)9(2)11(20)6-14(22)26-13/h4,10-11,13,15-18,23-24H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyZYKXSWCKEJLGFS-JRIJYUSFSA-N
MW360.41 g/mol
LogP0.77
Rot. Bonds

About (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione

(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (PubChem CID 163190797) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.

Molecular Properties

Compound Name(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
PubChem CID163190797
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
SMILESC=C1[C@@H](O)[C@@H]2OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14
InChIInChI=1S/C20H24O6/c1-8-4-12(21)18(24)19(3)10(8)5-13-20-7-25-16(17(19)20)15(23)9(2)11(20)6-14(22)26-13/h4,10-11,13,15-18,23-24H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyZYKXSWCKEJLGFS-JRIJYUSFSA-N
XLogP0.77
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione with MolForge

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Related Compounds

(1R,2R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 11740377
(1S,4R,7S,11R,17S,18S)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 5315806
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16R,17S)-3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 175762017
(1R,2R,3R,6R,15R,17R)-2,3,12,15,16-pentahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 5315365
(1R,2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 10883790
(2S,3S,7S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11-dione
CID 46236724
(1R,4S,5R,8S,9R,10R,11S,12S,16S)-9,12-dihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadec-14-ene-6,13,18-trione
CID 11035822
methanol;(1R,4R,5R,7R,8R,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione;dihydrate
CID 139076234
2,3,12,15,16-pentahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
CID 14379938
2-[(1S,6S,7S,11R,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
CID 102316545
2-[(1S,5R,6S,7S,11R,13R,16S,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetic acid
CID 15385471
(1S,2S,5S,9S,10S,11R,12R,13R,16R)-9,12-dihydroxy-2,6,10,16-tetramethyl-14-oxatetracyclo[11.2.1.02,11.05,10]hexadec-6-ene-3,8,15-trione
CID 162954482

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The IUPAC name of (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione (CID 163190797) is (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione.
What is the SMILES notation for (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The canonical SMILES for (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is C=C1[C@@H](O)[C@@H]2OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14.
What is the InChIKey of (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
The InChIKey is ZYKXSWCKEJLGFS-JRIJYUSFSA-N. The full InChI is InChI=1S/C20H24O6/c1-8-4-12(21)18(24)19(3)10(8)5-13-20-7-25-16(17(19)20)15(23)9(2)11(20)6-14(22)26-13/h4,10-11,13,15-18,23-24H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione?
(1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione has a molecular weight of 360.41 g/mol, XLogP of 0.77, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione is sourced from PubChem (CID 163190797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).