[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate

C29H42O6 — CID 101262413

IUPAC[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(CO)C(=O)C[C@@H]32)C1
InChIInChI=1S/C29H42O6/c1-16-7-10-29(33-14-16)17(2)26-24(35-29)12-23-21-6-5-19-11-20(34-18(3)31)8-9-27(19,4)22(21)13-25(32)28(23,26)15-30/h12,16-17,19-22,24,26,30H,5-11,13-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,24+,26+,27+,28-,29-/m1/s1
InChIKeyLIWSXHJOIVMLGE-DRRUTAESSA-N
MW486.65 g/mol
LogP4.44
Rot. Bonds2

About [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate

[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate (PubChem CID 101262413) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
PubChem CID101262413
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(CO)C(=O)C[C@@H]32)C1
InChIInChI=1S/C29H42O6/c1-16-7-10-29(33-14-16)17(2)26-24(35-29)12-23-21-6-5-19-11-20(34-18(3)31)8-9-27(19,4)22(21)13-25(32)28(23,26)15-30/h12,16-17,19-22,24,26,30H,5-11,13-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,24+,26+,27+,28-,29-/m1/s1
InChIKeyLIWSXHJOIVMLGE-DRRUTAESSA-N
XLogP4.44
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 11248461
[(1R,4S,5'R,6R,7S,8R,9R,10R,12S,13S,16S,18S)-16-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 15542425
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1R,2S,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 10864098
[(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
[(1R,4S,5'S,6R,7S,8R,9R,10S,12S,13S,15S,16S,18S)-15-fluoro-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] propanoate
CID 10505706
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-16-acetyloxy-5'-benzoyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-10-yl] benzoate
CID 11239423
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125030385

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate (CID 101262413) is [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3C4=C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(CO)C(=O)C[C@@H]32)C1.
What is the InChIKey of [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate?
The InChIKey is LIWSXHJOIVMLGE-DRRUTAESSA-N. The full InChI is InChI=1S/C29H42O6/c1-16-7-10-29(33-14-16)17(2)26-24(35-29)12-23-21-6-5-19-11-20(34-18(3)31)8-9-27(19,4)22(21)13-25(32)28(23,26)15-30/h12,16-17,19-22,24,26,30H,5-11,13-15H2,1-4H3/t16-,17+,19+,20+,21-,22+,24+,26+,27+,28-,29-/m1/s1.
What are the key properties of [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate?
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate has a molecular weight of 486.65 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 101262413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).