[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate

C32H50O5 — CID 10929355

IUPAC[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,28-,29+,30-,31-,32+/m0/s1
InChIKeySFSFDBPTPLSWRM-KXNUYETHSA-N
MW514.75 g/mol
LogP6.45
Rot. Bonds1

About [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate

[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate (PubChem CID 10929355) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
PubChem CID10929355
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C
InChIInChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,28-,29+,30-,31-,32+/m0/s1
InChIKeySFSFDBPTPLSWRM-KXNUYETHSA-N
XLogP6.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?
The IUPAC name of [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate (CID 10929355) is [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?
The canonical SMILES for [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C[C@H](O)[C@]45OC(=O)[C@@]6(CCC(C)(C)C[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@H]2C1(C)C.
What is the InChIKey of [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?
The InChIKey is SFSFDBPTPLSWRM-KXNUYETHSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-24,34H,9-18H2,1-8H3/t20-,21+,22+,23-,24-,28-,29+,30-,31-,32+/m0/s1.
What are the key properties of [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate?
[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 6.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate is sourced from PubChem (CID 10929355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).