(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol

C32H52O11 — CID 163019152

IUPAC(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)27(42-28-25(37)22(34)19(33)13-40-28)24(36)23(35)26(38)30(31,4)17(16)7-8-29(18,21)3/h14-28,33-39H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-/m1/s1
InChIKeyORXKAXSJMZSRAH-NNHIVEJWSA-N
MW612.76 g/mol
LogP0.28
Rot. Bonds2

About (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol

(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol (PubChem CID 163019152) has the molecular formula C32H52O11 and a molecular weight of 612.76 g/mol. Its IUPAC name is (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol.

Molecular Properties

Compound Name(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol
PubChem CID163019152
Molecular FormulaC32H52O11
Molecular Weight612.76 g/mol
Exact Mass612.35
IUPAC Name(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)27(42-28-25(37)22(34)19(33)13-40-28)24(36)23(35)26(38)30(31,4)17(16)7-8-29(18,21)3/h14-28,33-39H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-/m1/s1
InChIKeyORXKAXSJMZSRAH-NNHIVEJWSA-N
XLogP0.28
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.76
LogP ≤ 50.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol with MolForge

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Related Compounds

(2S,3R,4S,5S)-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13S)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
CID 101423911
(2R,3R,4S,5S)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-15,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
CID 163076138
[(1S,2R,4S,5'R,6R,7S,8R,9R,12S,13R,14R,15S,16S,17S,18R)-14,16,17,18-tetrahydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] hydrogen sulfate
CID 162941697
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 46939336
(2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'S,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]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 154701593
(2S,3R,4R,5R)-2-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(7S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 22524440
(2S,3S,4S,5S)-2-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4R,5'S,6R,7R,8S,9R,12S,13R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162950343
2-[4-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 73307349
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'R,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]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 24774788
(2S,3R,4S,5S)-2-[[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(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]oxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 56833335
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,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]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162932723
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 46173859

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol?
The IUPAC name of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol (CID 163019152) is (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol.
What is the SMILES notation for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol?
The canonical SMILES for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol?
The InChIKey is ORXKAXSJMZSRAH-NNHIVEJWSA-N. The full InChI is InChI=1S/C32H52O11/c1-14-5-10-32(41-12-14)15(2)21-20(43-32)11-18-16-6-9-31(39)27(42-28-25(37)22(34)19(33)13-40-28)24(36)23(35)26(38)30(31,4)17(16)7-8-29(18,21)3/h14-28,33-39H,5-13H2,1-4H3/t14-,15+,16-,17+,18-,19-,20+,21+,22+,23-,24+,25-,26-,27+,28+,29+,30+,31+,32-/m1/s1.
What are the key properties of (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol?
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol has a molecular weight of 612.76 g/mol, XLogP of 0.28, 2 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18R)-5',7,9,13-tetramethyl-17-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol is sourced from PubChem (CID 163019152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).