[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate

C24H28O10 — CID 137322190

IUPAC[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
SMILESCC(=O)OC1CC(C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)C13O[C@H]23
InChIInChI=1S/C24H28O10/c1-10-6-14-19-22(4,33-19)8-15-20-24(34-20,21(27)32-15)16(29-11(2)25)7-13(23(5)9-28-23)18(17(10)31-14)30-12(3)26/h6,13,15-16,18-20H,7-9H2,1-5H3/t13?,15-,16?,18-,19+,20-,22+,23?,24?/m1/s1
InChIKeyFXDXTJXKPXLNSW-IZPJRHLFSA-N
MW476.48 g/mol
LogP2.22
Rot. Bonds3

About [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate

[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate (PubChem CID 137322190) has the molecular formula C24H28O10 and a molecular weight of 476.48 g/mol. Its IUPAC name is [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate.

Molecular Properties

Compound Name[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
PubChem CID137322190
Molecular FormulaC24H28O10
Molecular Weight476.48 g/mol
Exact Mass476.17
IUPAC Name[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
SMILESCC(=O)OC1CC(C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)C13O[C@H]23
InChIInChI=1S/C24H28O10/c1-10-6-14-19-22(4,33-19)8-15-20-24(34-20,21(27)32-15)16(29-11(2)25)7-13(23(5)9-28-23)18(17(10)31-14)30-12(3)26/h6,13,15-16,18-20H,7-9H2,1-5H3/t13?,15-,16?,18-,19+,20-,22+,23?,24?/m1/s1
InChIKeyFXDXTJXKPXLNSW-IZPJRHLFSA-N
XLogP2.22
TPSA129.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate with MolForge

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Related Compounds

[(2S,4S,6S,12R,13S)-13-acetyloxy-4,15-dimethyl-12-[(2R)-2-methyloxiran-2-yl]-8-oxo-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163186096
[(1R,12R)-7-formyl-12-methyl-17-oxo-4-prop-1-en-2-yl-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 146159748
(10,11-diacetyloxy-7-formyl-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-6,8-dien-2-yl) acetate
CID 162819040
[(1R,2R,4R,6S,9Z,11R,13S,14S)-7-formyl-11-hydroxy-6-methoxy-11-methyl-16-oxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.16,9.01,14]octadeca-7,9-dien-2-yl] acetate
CID 101499568
[(2S,4R,6S,10R,12R)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
CID 163059535
[(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
(3a,7-dimethyl-3-oxo-1,4,5,7a-tetrahydro-2-benzofuran-4-yl) acetate
CID 4135982
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
[(1R,2S,5E,9E,11R,12S)-1,5,9-trimethyl-12-(2-methyloxiran-2-yl)-15-oxabicyclo[9.3.1]pentadeca-5,9-dien-2-yl] acetate
CID 23232805
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
[(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
[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-1',2',9',10',13'-pentaacetyloxy-5'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 5319668

Frequently Asked Questions

What is the IUPAC name of [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The IUPAC name of [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate (CID 137322190) is [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate.
What is the SMILES notation for [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The canonical SMILES for [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate is CC(=O)OC1CC(C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)C13O[C@H]23.
What is the InChIKey of [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The InChIKey is FXDXTJXKPXLNSW-IZPJRHLFSA-N. The full InChI is InChI=1S/C24H28O10/c1-10-6-14-19-22(4,33-19)8-15-20-24(34-20,21(27)32-15)16(29-11(2)25)7-13(23(5)9-28-23)18(17(10)31-14)30-12(3)26/h6,13,15-16,18-20H,7-9H2,1-5H3/t13?,15-,16?,18-,19+,20-,22+,23?,24?/m1/s1.
What are the key properties of [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
[(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate has a molecular weight of 476.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,10R,12S,14R,15R)-5-acetyloxy-7,12-dimethyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate is sourced from PubChem (CID 137322190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).