(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

C21H28O6 — CID 11199733

IUPAC(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12[C@H](OC)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3/t11-,12-,13+,14-,16-,18-,20+,21+/m1/s1
InChIKeyZOWUCBLBJJSKFF-KAKPMPKCSA-N
MW376.45 g/mol
LogP2.20
Rot. Bonds1

About (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (PubChem CID 11199733) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.

Molecular Properties

Compound Name(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID11199733
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12[C@H](OC)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3/t11-,12-,13+,14-,16-,18-,20+,21+/m1/s1
InChIKeyZOWUCBLBJJSKFF-KAKPMPKCSA-N
XLogP2.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione 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

(1S,4S,8R,9R,11S,13S,16S)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127030578
11-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 72786546
(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 154790684
(4S,8R,9R,12S,14S,16R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 24884062
(1S,2S,3S,5S,8S,9S,11R,15R,16R,18R)-3,15,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 98101726
(1S,2S,5S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102371731
[(1S,9R)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
CID 146159850
(1S,5S,8S,11S,14R,17R,20R)-3-hydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
CID 13134769
[(1S,1'S,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
CID 153274259
[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 45100925
[(1S,2R,5S,7R,8R,9R,11R,15S,16S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 102160066
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The IUPAC name of (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (CID 11199733) is (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.
What is the SMILES notation for (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The canonical SMILES for (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12[C@H](OC)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O.
What is the InChIKey of (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The InChIKey is ZOWUCBLBJJSKFF-KAKPMPKCSA-N. The full InChI is InChI=1S/C21H28O6/c1-10-11-5-6-12-20(9-11,15(10)22)17(24)26-13-7-8-19(2,3)14-16(23)27-18(25-4)21(12,13)14/h11-14,16,18,23H,1,5-9H2,2-4H3/t11-,12-,13+,14-,16-,18-,20+,21+/m1/s1.
What are the key properties of (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione has a molecular weight of 376.45 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is sourced from PubChem (CID 11199733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).