[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

About [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 139050477) has the molecular formula C29H45NO5 and a molecular weight of 487.68 g/mol. Its IUPAC name is [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name	[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
PubChem CID	139050477
Molecular Formula	C29H45NO5
Molecular Weight	487.68 g/mol
Exact Mass	487.33
IUPAC Name	[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
SMILES	CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N\O)[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1
InChI	InChI=1S/C29H45NO5/c1-16-8-11-29(33-15-16)17(2)26-24(35-29)13-23-21-7-6-19-12-20(34-18(3)31)9-10-27(19,4)22(21)14-25(30-32)28(23,26)5/h16-17,19-24,26,32H,6-15H2,1-5H3/b30-25+/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1
InChIKey	XUWDLCJMVNFEDO-JQIWJZSMSA-N
XLogP	5.80
TPSA	77.35 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	1
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The IUPAC name of [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 139050477) is [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

What is the SMILES notation for [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The canonical SMILES for [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N\O)[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1.

What is the InChIKey of [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The InChIKey is XUWDLCJMVNFEDO-JQIWJZSMSA-N. The full InChI is InChI=1S/C29H45NO5/c1-16-8-11-29(33-15-16)17(2)26-24(35-29)13-23-21-7-6-19-12-20(34-18(3)31)9-10-27(19,4)22(21)14-25(30-32)28(23,26)5/h16-17,19-24,26,32H,6-15H2,1-5H3/b30-25+/t16-,17+,19+,20+,21-,22+,23+,24+,26+,27+,28-,29-/m1/s1.

What are the key properties of [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 487.68 g/mol, XLogP of 5.80, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 139050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).