[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate

C24H34O10 — CID 22829113

IUPAC[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1O
InChIInChI=1S/C24H34O10/c1-10-7-15(31-12(3)25)19(28)22(5)16(32-13(4)26)9-14(27)11(2)18(22)20(29)24-17(8-10)33-21(30)23(24,6)34-24/h8,11,14-20,27-29H,7,9H2,1-6H3/b10-8-/t11-,14-,15-,16-,17-,18+,19-,20+,22-,23-,24+/m0/s1
InChIKeyJMGUUPQUFWUZHN-YPWUJISOSA-N
MW482.53 g/mol
LogP0.40
Rot. Bonds2

About [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate

[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate (PubChem CID 22829113) has the molecular formula C24H34O10 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
PubChem CID22829113
Molecular FormulaC24H34O10
Molecular Weight482.53 g/mol
Exact Mass482.22
IUPAC Name[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
SMILESCC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1O
InChIInChI=1S/C24H34O10/c1-10-7-15(31-12(3)25)19(28)22(5)16(32-13(4)26)9-14(27)11(2)18(22)20(29)24-17(8-10)33-21(30)23(24,6)34-24/h8,11,14-20,27-29H,7,9H2,1-6H3/b10-8-/t11-,14-,15-,16-,17-,18+,19-,20+,22-,23-,24+/m0/s1
InChIKeyJMGUUPQUFWUZHN-YPWUJISOSA-N
XLogP0.40
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate 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,2S,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-2,10-diacetyloxy-5,9-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 162922486
[(1R,2R,3S,4R,5S,7S,8S,9S,12Z,14S,17S)-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 20704696
[(1S,2S,3S,4R,5S,7S,8R,9R,10S,12Z,14S,17S)-2,9-diacetyloxy-5,10-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 46830146
[(1S,2R,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,7,9-triacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 10817289
[(1R,2R,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-7,9-diacetyloxy-2-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] propanoate
CID 163041568
[(1S,2S,3S,4R,5S,7S,8S,9R,12Z,14S,17R)-2,5,7-triacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-9-yl] acetate
CID 162873885
[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
CID 11477661
[(1S,2S,3S,4R,5S,7S,8R,9S,10S,12Z,14S,17R)-2,5,7,9-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-10-yl] butanoate
CID 162899881
[(1R,2R,3R,4S,5R,7R,8S,9S,10R,12Z,14R,17S)-2,7,9,10-tetraacetyloxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl] 3-methylbutanoate
CID 163085501
[(1S,2S,3S,4R,5S,7S,8R,9S,10E,12Z,14S,17R)-2,9-diacetyloxy-5-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-10,12-dien-7-yl] acetate
CID 162852069
[(1S,3S,4S,5R,8S,9R,10R,12Z,14S,17R)-2-acetyloxy-4,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-10-yl] acetate
CID 177388714
[(1S,2R,3R,4R,5R,7R,8S,9R,11S,12E,14R,17S)-7,9-diacetyloxy-2,4,5-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-11-yl] acetate
CID 177452965

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate (CID 22829113) is [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate is CC(=O)O[C@H]1C/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@H](O)[C@H]2[C@@H](C)[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate?
The InChIKey is JMGUUPQUFWUZHN-YPWUJISOSA-N. The full InChI is InChI=1S/C24H34O10/c1-10-7-15(31-12(3)25)19(28)22(5)16(32-13(4)26)9-14(27)11(2)18(22)20(29)24-17(8-10)33-21(30)23(24,6)34-24/h8,11,14-20,27-29H,7,9H2,1-6H3/b10-8-/t11-,14-,15-,16-,17-,18+,19-,20+,22-,23-,24+/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate?
[(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate has a molecular weight of 482.53 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5S,7S,8S,9R,10S,12Z,14S,17R)-10-acetyloxy-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate is sourced from PubChem (CID 22829113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).