[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate

C23H26O9 — CID 24853539

IUPAC[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2c3oc(cc3C)[C@@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C23H26O9/c1-10-6-17-20(28-5)23(4,27)9-13-7-15(22(26)30-13)16(29-12(3)24)8-14-11(2)21(25)32-19(14)18(10)31-17/h6-7,13-14,16,19-20,27H,2,8-9H2,1,3-5H3/t13-,14+,16-,19+,20-,23-/m1/s1
InChIKeyGXPJROHGAPZOAA-AZQXYKMHSA-N
MW446.45 g/mol
LogP2.37
Rot. Bonds2

About [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate

[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate (PubChem CID 24853539) has the molecular formula C23H26O9 and a molecular weight of 446.45 g/mol. Its IUPAC name is [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate.

Molecular Properties

Compound Name[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate
PubChem CID24853539
Molecular FormulaC23H26O9
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate
SMILESC=C1C(=O)O[C@@H]2c3oc(cc3C)[C@@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C23H26O9/c1-10-6-17-20(28-5)23(4,27)9-13-7-15(22(26)30-13)16(29-12(3)24)8-14-11(2)21(25)32-19(14)18(10)31-17/h6-7,13-14,16,19-20,27H,2,8-9H2,1,3-5H3/t13-,14+,16-,19+,20-,23-/m1/s1
InChIKeyGXPJROHGAPZOAA-AZQXYKMHSA-N
XLogP2.37
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate?
The IUPAC name of [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate (CID 24853539) is [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate.
What is the SMILES notation for [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate?
The canonical SMILES for [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate is C=C1C(=O)O[C@@H]2c3oc(cc3C)[C@@H](OC)[C@](C)(O)C[C@H]3C=C(C(=O)O3)[C@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate?
The InChIKey is GXPJROHGAPZOAA-AZQXYKMHSA-N. The full InChI is InChI=1S/C23H26O9/c1-10-6-17-20(28-5)23(4,27)9-13-7-15(22(26)30-13)16(29-12(3)24)8-14-11(2)21(25)32-19(14)18(10)31-17/h6-7,13-14,16,19-20,27H,2,8-9H2,1,3-5H3/t13-,14+,16-,19+,20-,23-/m1/s1.
What are the key properties of [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate?
[(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate has a molecular weight of 446.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,8R,12S,14R,15S)-14-hydroxy-15-methoxy-14,18-dimethyl-5-methylidene-4,10-dioxo-3,11,19-trioxatetracyclo[14.2.1.19,12.02,6]icosa-1(18),9(20),16-trien-8-yl] acetate is sourced from PubChem (CID 24853539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).