(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

C31H48O4 — CID 44584523

IUPAC(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESC[C@@H]1[C@@H]2[C@]3(CCC1(C)C)CC[C@]1(C)[C@]2(OC3=O)[C@@H](O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H48O4/c1-18-23-30(15-13-25(18,2)3)16-14-29(8)28(7)12-9-19-26(4,5)21(32)10-11-27(19,6)20(28)17-22(33)31(23,29)35-24(30)34/h18-20,22-23,33H,9-17H2,1-8H3/t18-,19+,20-,22+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyHKGGWAAASPSTGL-OPTFZEBKSA-N
MW484.72 g/mol
LogP6.33
Rot. Bonds

About (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione

(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (PubChem CID 44584523) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.

Molecular Properties

Compound Name(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
PubChem CID44584523
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
SMILESC[C@@H]1[C@@H]2[C@]3(CCC1(C)C)CC[C@]1(C)[C@]2(OC3=O)[C@@H](O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C
InChIInChI=1S/C31H48O4/c1-18-23-30(15-13-25(18,2)3)16-14-29(8)28(7)12-9-19-26(4,5)21(32)10-11-27(19,6)20(28)17-22(33)31(23,29)35-24(30)34/h18-20,22-23,33H,9-17H2,1-8H3/t18-,19+,20-,22+,23-,27+,28-,29+,30+,31+/m1/s1
InChIKeyHKGGWAAASPSTGL-OPTFZEBKSA-N
XLogP6.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The IUPAC name of (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione (CID 44584523) is (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione.
What is the SMILES notation for (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The canonical SMILES for (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is C[C@@H]1[C@@H]2[C@]3(CCC1(C)C)CC[C@]1(C)[C@]2(OC3=O)[C@@H](O)C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C.
What is the InChIKey of (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
The InChIKey is HKGGWAAASPSTGL-OPTFZEBKSA-N. The full InChI is InChI=1S/C31H48O4/c1-18-23-30(15-13-25(18,2)3)16-14-29(8)28(7)12-9-19-26(4,5)21(32)10-11-27(19,6)20(28)17-22(33)31(23,29)35-24(30)34/h18-20,22-23,33H,9-17H2,1-8H3/t18-,19+,20-,22+,23-,27+,28-,29+,30+,31+/m1/s1.
What are the key properties of (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione?
(1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione has a molecular weight of 484.72 g/mol, XLogP of 6.33, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,13R,14R,16S,17S,18R,19R)-16-hydroxy-4,5,9,9,13,19,20,20-octamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione is sourced from PubChem (CID 44584523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).