(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

C21H30O7 — CID 101158592

IUPAC(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESCOC[C@@H]1C(=O)[C@]23C[C@@H]1CC(O)[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1
InChIKeyURACXFCMOSKOEL-YCIOZCCBSA-N
MW394.46 g/mol
LogP0.90
Rot. Bonds2

About (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione

(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (PubChem CID 101158592) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione.

Molecular Properties

Compound Name(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID101158592
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
SMILESCOC[C@@H]1C(=O)[C@]23C[C@@H]1CC(O)[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O
InChIInChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1
InChIKeyURACXFCMOSKOEL-YCIOZCCBSA-N
XLogP0.90
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione with MolForge

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Related Compounds

(1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 12967251
[(4S,6S,9R,13S,14S,17S)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-6-yl] acetate
CID 22297725
(9,14-dihydroxy-7,17-dimethyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl)methyl acetate
CID 163039239
(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,4S,7R,8R,9R,12S,13S,16R,17S)-17-(ethoxymethyl)-9-hydroxy-7-methyl-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-7-yl]methyl acetate
CID 162864954
9,18-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadec-14-en-2-one
CID 163011786
(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,4S,6S,8R,9R,13S,16S,17R)-6,9-dihydroxy-7,7,17-trimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127033180
(1S,1'S,2S,3R,4'S,5S,6S,7'R,8S,10'S,11S,13'S,14R,14'S,15'R,17S,17'S,20R,25'R)-3,15'-dihydroxy-7',14-dimethylspiro[10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-6,21'-3,9,11,22-tetraoxaheptacyclo[15.6.1.17,10.01,14.04,13.018,23.013,25]pentacos-18(23)-ene]-2',7,9-trione
CID 44557719
[(1R,2S,3R,5R,6S,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-6-(methoxymethyl)-12-methyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697992
[(1R,4S,8R,9R,12S,13S,16S,19R)-9-hydroxy-7,7-dimethyl-17-methylidene-2,18-dioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] 4-(trifluoromethyl)benzoate
CID 71698850
(1S,2S,3R,5S,7R,8S,11S,14R,15R,17R,20S)-3,7,15-trihydroxy-14-methyl-6-methylidene-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosan-9-one
CID 46883201

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The IUPAC name of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione (CID 101158592) is (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-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,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The canonical SMILES for (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is COC[C@@H]1C(=O)[C@]23C[C@@H]1CC(O)[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O.
What is the InChIKey of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
The InChIKey is URACXFCMOSKOEL-YCIOZCCBSA-N. The full InChI is InChI=1S/C21H30O7/c1-19(2)5-4-13-21(9-27-17(24)15(19)21)14-12(22)6-10-7-20(14,18(25)28-13)16(23)11(10)8-26-3/h10-15,17,22,24H,4-9H2,1-3H3/t10-,11-,12?,13-,14-,15+,17+,20-,21-/m0/s1.
What are the key properties of (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione?
(1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione has a molecular weight of 394.46 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9R,12S,13R,16R,17R)-9,14-dihydroxy-17-(methoxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione is sourced from PubChem (CID 101158592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).