[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate

C33H54O9 — CID 25215493

IUPAC[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCC1C2C(C[C@H]3C4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CO2
InChIInChI=1S/C33H54O9/c1-17-7-12-33(40-16-17)18(2)26-25(42-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)41-30(39)29(38)28(37)27(36)24(35)15-34/h17-29,34-38H,5-16H2,1-4H3/t17-,18?,19+,20+,21?,22?,23+,24-,25?,26?,27+,28+,29-,31+,32+,33-/m1/s1
InChIKeyDQMRXYQAZBPYAB-NABKQEBPSA-N
MW594.79 g/mol
LogP2.78
Rot. Bonds6

About [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 25215493) has the molecular formula C33H54O9 and a molecular weight of 594.79 g/mol. Its IUPAC name is [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID25215493
Molecular FormulaC33H54O9
Molecular Weight594.79 g/mol
Exact Mass594.38
IUPAC Name[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCC1C2C(C[C@H]3C4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CO2
InChIInChI=1S/C33H54O9/c1-17-7-12-33(40-16-17)18(2)26-25(42-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)41-30(39)29(38)28(37)27(36)24(35)15-34/h17-29,34-38H,5-16H2,1-4H3/t17-,18?,19+,20+,21?,22?,23+,24-,25?,26?,27+,28+,29-,31+,32+,33-/m1/s1
InChIKeyDQMRXYQAZBPYAB-NABKQEBPSA-N
XLogP2.78
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Related Compounds

[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
CID 45115192
[(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,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-aminoacetate
CID 67358432
[(5'R,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-amino-3-methylpentanoate
CID 10119246
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,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]oxyhexanoic acid
CID 68960783
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,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] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87636035
[(1R,2S,4S,5'R,6S,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] butanoate
CID 95371711
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
CID 99568611
[(5'S,6R,7S,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] dihydrogen phosphate
CID 10413500
[(9S,13S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] hexanoate
CID 44667924

Frequently Asked Questions

What is the IUPAC name of [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 25215493) is [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate is CC1C2C(C[C@H]3C4CC[C@H]5C[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)CC[C@]5(C)C4CC[C@]23C)O[C@]12CC[C@@H](C)CO2.
What is the InChIKey of [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is DQMRXYQAZBPYAB-NABKQEBPSA-N. The full InChI is InChI=1S/C33H54O9/c1-17-7-12-33(40-16-17)18(2)26-25(42-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)41-30(39)29(38)28(37)27(36)24(35)15-34/h17-29,34-38H,5-16H2,1-4H3/t17-,18?,19+,20+,21?,22?,23+,24-,25?,26?,27+,28+,29-,31+,32+,33-/m1/s1.
What are the key properties of [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 594.79 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5'R,6R,7S,9S,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] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 25215493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).