[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate

C32H48O5 — CID 102004738

IUPAC[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C=C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIInChI=1S/C32H48O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h10-11,18,21-24,27,35H,12-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1
InChIKeyYDONEKYGVGENMF-XEDHJYNPSA-N
MW512.73 g/mol
LogP6.19
Rot. Bonds3

About [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate

[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 102004738) has the molecular formula C32H48O5 and a molecular weight of 512.73 g/mol. Its IUPAC name is [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID102004738
Molecular FormulaC32H48O5
Molecular Weight512.73 g/mol
Exact Mass512.35
IUPAC Name[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C=C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O
InChIInChI=1S/C32H48O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h10-11,18,21-24,27,35H,12-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1
InChIKeyYDONEKYGVGENMF-XEDHJYNPSA-N
XLogP6.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate (CID 102004738) is [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@H]([C@@H]1C[C@@H](C)C2=C3C=C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]4(C)[C@@]3(C)C[C@@H]2O1)C(C)(C)O.
What is the InChIKey of [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is YDONEKYGVGENMF-XEDHJYNPSA-N. The full InChI is InChI=1S/C32H48O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h10-11,18,21-24,27,35H,12-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1.
What are the key properties of [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate?
[(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 512.73 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1S,2R,4S,6S,8R,13S,14S,19R)-1,2,8,14,18,18-hexamethyl-17-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-9,11-dien-6-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 102004738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).