[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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

C29H44O7 — CID 58825196

IUPAC[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC(=O)[C@]2(C)[C@H]4[C@H](C)[C@@]5(CC[C@@H](C)CO5)O[C@@]4(O)C[C@]32O)C1
InChIInChI=1S/C29H44O7/c1-16-8-11-29(34-14-16)17(2)24-26(5)23(31)13-22-21(27(26,32)15-28(24,33)36-29)7-6-19-12-20(35-18(3)30)9-10-25(19,22)4/h16-17,19-22,24,32-33H,6-15H2,1-5H3/t16-,17+,19+,20+,21?,22+,24-,25+,26-,27+,28+,29-/m1/s1
InChIKeyPLSDVUXFLXNETO-RVETUYHNSA-N
MW504.66 g/mol
LogP3.98
Rot. Bonds1

About [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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

[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 (PubChem CID 58825196) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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.

Molecular Properties

Compound Name[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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
PubChem CID58825196
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC(=O)[C@]2(C)[C@H]4[C@H](C)[C@@]5(CC[C@@H](C)CO5)O[C@@]4(O)C[C@]32O)C1
InChIInChI=1S/C29H44O7/c1-16-8-11-29(34-14-16)17(2)24-26(5)23(31)13-22-21(27(26,32)15-28(24,33)36-29)7-6-19-12-20(35-18(3)30)9-10-25(19,22)4/h16-17,19-22,24,32-33H,6-15H2,1-5H3/t16-,17+,19+,20+,21?,22+,24-,25+,26-,27+,28+,29-/m1/s1
InChIKeyPLSDVUXFLXNETO-RVETUYHNSA-N
XLogP3.98
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 with MolForge

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Related Compounds

[(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,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,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
[(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
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-10-acetyloxy-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 163963944
[(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
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
[(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
[(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
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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?
The IUPAC name of [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 58825196) is [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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.
What is the SMILES notation for [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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?
The canonical SMILES for [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3[C@@H]2CC(=O)[C@]2(C)[C@H]4[C@H](C)[C@@]5(CC[C@@H](C)CO5)O[C@@]4(O)C[C@]32O)C1.
What is the InChIKey of [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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?
The InChIKey is PLSDVUXFLXNETO-RVETUYHNSA-N. The full InChI is InChI=1S/C29H44O7/c1-16-8-11-29(34-14-16)17(2)24-26(5)23(31)13-22-21(27(26,32)15-28(24,33)36-29)7-6-19-12-20(35-18(3)30)9-10-25(19,22)4/h16-17,19-22,24,32-33H,6-15H2,1-5H3/t16-,17+,19+,20+,21?,22+,24-,25+,26-,27+,28+,29-/m1/s1.
What are the key properties of [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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?
[(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 has a molecular weight of 504.66 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-2,4-dihydroxy-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 is sourced from PubChem (CID 58825196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).