(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one

C19H26O6 — CID 163002488

IUPAC(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
SMILESC[C@H]1CC[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@]2(O)[C@]1(C)C=C5[C@]4(C)O
InChIInChI=1S/C19H26O6/c1-10-4-5-12-18(23)8-19-11(6-15(10,18)2)16(3,22)13(25-19)7-17(19,9-20)14(21)24-12/h6,10,12-13,20,22-23H,4-5,7-9H2,1-3H3/t10-,12-,13+,15+,16-,17+,18+,19+/m0/s1
InChIKeyGWMKYPYHYJQGBX-OTRYNOFPSA-N
MW350.41 g/mol
LogP0.68
Rot. Bonds1

About (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one

(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one (PubChem CID 163002488) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one.

Molecular Properties

Compound Name(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
PubChem CID163002488
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one
SMILESC[C@H]1CC[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@]2(O)[C@]1(C)C=C5[C@]4(C)O
InChIInChI=1S/C19H26O6/c1-10-4-5-12-18(23)8-19-11(6-15(10,18)2)16(3,22)13(25-19)7-17(19,9-20)14(21)24-12/h6,10,12-13,20,22-23H,4-5,7-9H2,1-3H3/t10-,12-,13+,15+,16-,17+,18+,19+/m0/s1
InChIKeyGWMKYPYHYJQGBX-OTRYNOFPSA-N
XLogP0.68
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one?
The IUPAC name of (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one (CID 163002488) is (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one.
What is the SMILES notation for (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one?
The canonical SMILES for (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one is C[C@H]1CC[C@@H]2OC(=O)[C@]3(CO)C[C@H]4O[C@@]35C[C@]2(O)[C@]1(C)C=C5[C@]4(C)O.
What is the InChIKey of (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one?
The InChIKey is GWMKYPYHYJQGBX-OTRYNOFPSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-4-5-12-18(23)8-19-11(6-15(10,18)2)16(3,22)13(25-19)7-17(19,9-20)14(21)24-12/h6,10,12-13,20,22-23H,4-5,7-9H2,1-3H3/t10-,12-,13+,15+,16-,17+,18+,19+/m0/s1.
What are the key properties of (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one?
(2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one has a molecular weight of 350.41 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,8S,11S,12S,13S,15R)-2,13-dihydroxy-5-(hydroxymethyl)-2,11,12-trimethyl-7,17-dioxapentacyclo[10.3.1.13,15.05,15.08,13]heptadec-1(16)-en-6-one is sourced from PubChem (CID 163002488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).