[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate

C23H30O7 — CID 71676407

IUPAC[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
SMILESC=C1C(=O)C23C(O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@@H]3OC
InChIInChI=1S/C23H30O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h13-17,19,26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17-,19?,21+,22-,23?/m0/s1
InChIKeyZQIGHWRHTAZXRJ-IPRBXIQNSA-N
MW418.49 g/mol
LogP1.81
Rot. Bonds2

About [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate

[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate (PubChem CID 71676407) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
PubChem CID71676407
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
SMILESC=C1C(=O)C23C(O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@@H]3OC
InChIInChI=1S/C23H30O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h13-17,19,26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17-,19?,21+,22-,23?/m0/s1
InChIKeyZQIGHWRHTAZXRJ-IPRBXIQNSA-N
XLogP1.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate with MolForge

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Related Compounds

(9,19-diacetyloxy-15-hydroxy-12-methyl-6-methylidene-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 3883069
(13,19-dihydroxy-9-methoxy-6,12-dimethyl-7-oxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl) acetate
CID 5106979
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 5-aminopentanoate
CID 155525144
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-aminobutanoate
CID 155513811
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-pyrrolidine-2-carboxylate
CID 155528913
[(1S,2S,3S,5S,8S,9S,11R,15R,16S,18R)-3,16,18-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 98101749
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2,5-diaminopentanoate;bis(2,2,2-trifluoroacetic acid)
CID 155569576
[(1R,2R,4R,9S,10S,11S,13S,16R)-9-(acetyloxymethyl)-11-hydroxy-2-methoxy-5,5-dimethyl-14-methylidene-15-oxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] (2S)-2-amino-4-phenylbutanoate;2,2,2-trifluoroacetic acid
CID 155527072
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate?
The IUPAC name of [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate (CID 71676407) is [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate?
The canonical SMILES for [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate is C=C1C(=O)C23C(O)[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2C[C@@H]3OC.
What is the InChIKey of [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate?
The InChIKey is ZQIGHWRHTAZXRJ-IPRBXIQNSA-N. The full InChI is InChI=1S/C23H30O7/c1-11-13-8-14(30-12(2)24)17-22-7-5-6-21(3,20(27)29-10-22)15(22)9-16(28-4)23(17,18(11)25)19(13)26/h13-17,19,26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17-,19?,21+,22-,23?/m0/s1.
What are the key properties of [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate?
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate is sourced from PubChem (CID 71676407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).