[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

About [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (PubChem CID 23247458) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

Molecular Properties

Compound Name	[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
PubChem CID	23247458
Molecular Formula	C32H50O5
Molecular Weight	514.75 g/mol
Exact Mass	514.37
IUPAC Name	[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
SMILES	CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]23C(=O)O[C@@](C)(CCCC(C)C)[C@@H]13
InChI	InChI=1S/C32H50O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h11,19,21,23-26,34H,9-10,12-18H2,1-8H3/t21-,23-,24+,25+,26-,29-,30+,31+,32-/m1/s1
InChIKey	WKDBZTLJGGVOGW-WDPAYILQSA-N
XLogP	6.62
TPSA	72.83 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.75
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The IUPAC name of [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate (CID 23247458) is [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate.

What is the SMILES notation for [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The canonical SMILES for [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]23C(=O)O[C@@](C)(CCCC(C)C)[C@@H]13.

What is the InChIKey of [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

The InChIKey is WKDBZTLJGGVOGW-WDPAYILQSA-N. The full InChI is InChI=1S/C32H50O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h11,19,21,23-26,34H,9-10,12-18H2,1-8H3/t21-,23-,24+,25+,26-,29-,30+,31+,32-/m1/s1.

What are the key properties of [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate?

[(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,6S,9S,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate is sourced from PubChem (CID 23247458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).