(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde

C23H36O4 — CID 46939054

IUPAC(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
SMILESC[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C23H36O4/c1-14-16(13-24)17-7-11-23(27-14)19-6-10-22(26)12-15(25)4-8-20(22,2)18(19)5-9-21(17,23)3/h13-19,25-26H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23+/m1/s1
InChIKeyJCRLDSCFBFVIJA-KZEPPJSDSA-N
MW376.54 g/mol
LogP3.48
Rot. Bonds1

About (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde

(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde (PubChem CID 46939054) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
PubChem CID46939054
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde
SMILESC[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C
InChIInChI=1S/C23H36O4/c1-14-16(13-24)17-7-11-23(27-14)19-6-10-22(26)12-15(25)4-8-20(22,2)18(19)5-9-21(17,23)3/h13-19,25-26H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23+/m1/s1
InChIKeyJCRLDSCFBFVIJA-KZEPPJSDSA-N
XLogP3.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde?
The IUPAC name of (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde (CID 46939054) is (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde.
What is the SMILES notation for (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde?
The canonical SMILES for (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde is C[C@H]1O[C@]23CC[C@H]([C@@H]1C=O)[C@@]2(C)CC[C@H]1[C@H]3CC[C@]2(O)C[C@@H](O)CC[C@]12C.
What is the InChIKey of (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde?
The InChIKey is JCRLDSCFBFVIJA-KZEPPJSDSA-N. The full InChI is InChI=1S/C23H36O4/c1-14-16(13-24)17-7-11-23(27-14)19-6-10-22(26)12-15(25)4-8-20(22,2)18(19)5-9-21(17,23)3/h13-19,25-26H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21-,22+,23+/m1/s1.
What are the key properties of (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde?
(1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde has a molecular weight of 376.54 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7S,10R,11S,14R,15R,16S,17R)-5,7-dihydroxy-10,14,17-trimethyl-18-oxapentacyclo[13.3.2.01,14.02,11.05,10]icosane-16-carbaldehyde is sourced from PubChem (CID 46939054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).