2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one

C20H26O8 — CID 163014779

IUPAC2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one
SMILESC=C1C=CC(O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(C)OCC13C2C(O)C4O
InChIInChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3
InChIKeyXOCAUHIMAORHTN-UHFFFAOYSA-N
MW394.42 g/mol
LogP-1.36
Rot. Bonds

About 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one

2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one (PubChem CID 163014779) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one.

Molecular Properties

Compound Name2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one
PubChem CID163014779
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one
SMILESC=C1C=CC(O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(C)OCC13C2C(O)C4O
InChIInChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3
InChIKeyXOCAUHIMAORHTN-UHFFFAOYSA-N
XLogP-1.36
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2R,13S,17R)-2,3,11,12,15,16-hexahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-4-one
CID 146158095
(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
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
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
(1R,4R,5R,6S,7R,8S,11R,13S,17S,18S,19R)-4,5,7,8,17-pentahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione
CID 636913
(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
(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
CID 162859131
[(1S,2R,3R,4R,7R,8S,10Z,12R,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate
CID 162969739
(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,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
2,10,15,16-tetrahydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
CID 162837969
[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,16R,18S)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-10-en-14-yl] acetate
CID 11398611

Frequently Asked Questions

What is the IUPAC name of 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one?
The IUPAC name of 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one (CID 163014779) is 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one.
What is the SMILES notation for 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one?
The canonical SMILES for 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one is C=C1C=CC(O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(C)OCC13C2C(O)C4O.
What is the InChIKey of 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one?
The InChIKey is XOCAUHIMAORHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-8-4-5-10(21)17(2)9(8)6-11-19-7-27-18(3,14(23)12(22)13(17)19)20(19,26)15(24)16(25)28-11/h4-5,9-15,21-24,26H,1,6-7H2,2-3H3.
What are the key properties of 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one?
2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one has a molecular weight of 394.42 g/mol, XLogP of -1.36, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,12,15,16-pentahydroxy-13,17-dimethyl-9-methylidene-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-en-4-one is sourced from PubChem (CID 163014779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).