[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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

C34H52O6 — CID 11827807

IUPAC[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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](OC(C)=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/C34H52O6/c1-20(35)38-25-11-12-30(7)22(29(25,5)6)10-13-31(8)23(30)18-26(39-21(2)36)34-24-19-28(3,4)14-16-33(24,27(37)40-34)17-15-32(31,34)9/h22-26H,10-19H2,1-9H3/t22-,23+,24+,25-,26-,30-,31+,32-,33-,34+/m0/s1
InChIKeyPHYDMGIRKRRCER-HFTPXWKKSA-N
MW556.78 g/mol
LogP7.02
Rot. Bonds2

About [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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-acetyloxy-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 11827807) has the molecular formula C34H52O6 and a molecular weight of 556.78 g/mol. Its IUPAC name is [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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-acetyloxy-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 CID11827807
Molecular FormulaC34H52O6
Molecular Weight556.78 g/mol
Exact Mass556.38
IUPAC Name[(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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](OC(C)=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/C34H52O6/c1-20(35)38-25-11-12-30(7)22(29(25,5)6)10-13-31(8)23(30)18-26(39-21(2)36)34-24-19-28(3,4)14-16-33(24,27(37)40-34)17-15-32(31,34)9/h22-26H,10-19H2,1-9H3/t22-,23+,24+,25-,26-,30-,31+,32-,33-,34+/m0/s1
InChIKeyPHYDMGIRKRRCER-HFTPXWKKSA-N
XLogP7.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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-acetyloxy-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-acetyloxy-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 11827807) is [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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-acetyloxy-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-acetyloxy-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](OC(C)=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-acetyloxy-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 PHYDMGIRKRRCER-HFTPXWKKSA-N. The full InChI is InChI=1S/C34H52O6/c1-20(35)38-25-11-12-30(7)22(29(25,5)6)10-13-31(8)23(30)18-26(39-21(2)36)34-24-19-28(3,4)14-16-33(24,27(37)40-34)17-15-32(31,34)9/h22-26H,10-19H2,1-9H3/t22-,23+,24+,25-,26-,30-,31+,32-,33-,34+/m0/s1.
What are the key properties of [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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-acetyloxy-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 556.78 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-16-acetyloxy-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 11827807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).