(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

C32H52O9 — CID 163076138

IUPAC(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32-/m1/s1
InChIKeyGZMNAJUVLAIUAJ-GLFXHULVSA-N
MW580.76 g/mol
LogP2.20
Rot. Bonds2

About (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

(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 (PubChem CID 163076138) has the molecular formula C32H52O9 and a molecular weight of 580.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163076138
Molecular FormulaC32H52O9
Molecular Weight580.76 g/mol
Exact Mass580.36
IUPAC Name(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
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32-/m1/s1
InChIKeyGZMNAJUVLAIUAJ-GLFXHULVSA-N
XLogP2.20
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.76
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
(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
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,16-diol
CID 162970296
(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,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,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
(1R,2R,4R,5'S,6R,7S,8S,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 162984357
(2S,5'R,6R,9S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
CID 24884117
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](O)[C@@H](O[C@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.
What is the InChIKey of (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?
The InChIKey is GZMNAJUVLAIUAJ-GLFXHULVSA-N. The full InChI is InChI=1S/C32H52O9/c1-15-7-10-32(39-13-15)16(2)24-23(41-32)12-20-18-6-5-17-11-21(33)26(36)28(31(17,4)19(18)8-9-30(20,24)3)40-29-27(37)25(35)22(34)14-38-29/h15-29,33-37H,5-14H2,1-4H3/t15-,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 (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?
(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 has a molecular weight of 580.76 g/mol, XLogP of 2.20, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163076138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).