(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

C20H28O4 — CID 11595156

IUPAC(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
SMILESC[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H28O4/c1-18-6-5-15-13(8-17(22)24-15)14(18)4-7-19-9-12(2-3-16(18)19)20(23,10-19)11-21/h8,12,14-16,21,23H,2-7,9-11H2,1H3/t12-,14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyGCGHKCGNVBKLKA-IZAYAAFUSA-N
MW332.44 g/mol
LogP2.58
Rot. Bonds1

About (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one (PubChem CID 11595156) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one.

Molecular Properties

Compound Name(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
PubChem CID11595156
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
SMILESC[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3
InChIInChI=1S/C20H28O4/c1-18-6-5-15-13(8-17(22)24-15)14(18)4-7-19-9-12(2-3-16(18)19)20(23,10-19)11-21/h8,12,14-16,21,23H,2-7,9-11H2,1H3/t12-,14-,15-,16+,18-,19+,20+/m1/s1
InChIKeyGCGHKCGNVBKLKA-IZAYAAFUSA-N
XLogP2.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The IUPAC name of (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one (CID 11595156) is (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one.
What is the SMILES notation for (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The canonical SMILES for (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one is C[C@@]12CC[C@H]3OC(=O)C=C3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3.
What is the InChIKey of (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
The InChIKey is GCGHKCGNVBKLKA-IZAYAAFUSA-N. The full InChI is InChI=1S/C20H28O4/c1-18-6-5-15-13(8-17(22)24-15)14(18)4-7-19-9-12(2-3-16(18)19)20(23,10-19)11-21/h8,12,14-16,21,23H,2-7,9-11H2,1H3/t12-,14-,15-,16+,18-,19+,20+/m1/s1.
What are the key properties of (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one?
(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one has a molecular weight of 332.44 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one is sourced from PubChem (CID 11595156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).