[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate

C25H34O10 — CID 44584067

IUPAC[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
SMILESC=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)[C@](C)(O)CC)C(=O)O[C@@H]3C[C@H]1C(C)=C[C@H](O)[C@@H](O)[C@]1(C)[C@@H]24
InChIInChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,12-18,20,26-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,13-,14+,15+,16+,17+,18+,20+,22+,23+,24-,25-/m0/s1
InChIKeyMVBABUMXZATOOC-GIKBDPKOSA-N
MW494.54 g/mol
LogP-0.44
Rot. Bonds3

About [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate

[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate (PubChem CID 44584067) has the molecular formula C25H34O10 and a molecular weight of 494.54 g/mol. Its IUPAC name is [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
PubChem CID44584067
Molecular FormulaC25H34O10
Molecular Weight494.54 g/mol
Exact Mass494.22
IUPAC Name[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate
SMILESC=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)[C@](C)(O)CC)C(=O)O[C@@H]3C[C@H]1C(C)=C[C@H](O)[C@@H](O)[C@]1(C)[C@@H]24
InChIInChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,12-18,20,26-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,13-,14+,15+,16+,17+,18+,20+,22+,23+,24-,25-/m0/s1
InChIKeyMVBABUMXZATOOC-GIKBDPKOSA-N
XLogP-0.44
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate?
The IUPAC name of [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate (CID 44584067) is [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate is C=C1[C@@H](O)[C@]2(O)OC[C@@]34[C@H]1[C@@H](OC(=O)[C@](C)(O)CC)C(=O)O[C@@H]3C[C@H]1C(C)=C[C@H](O)[C@@H](O)[C@]1(C)[C@@H]24.
What is the InChIKey of [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate?
The InChIKey is MVBABUMXZATOOC-GIKBDPKOSA-N. The full InChI is InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,12-18,20,26-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,13-,14+,15+,16+,17+,18+,20+,22+,23+,24-,25-/m0/s1.
What are the key properties of [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate?
[(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate has a molecular weight of 494.54 g/mol, XLogP of -0.44, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R,7S,8R,11R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2R)-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 44584067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).