[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

C40H70O15 — CID 162932179

IUPAC[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESCC[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@H](O)[C@@H](O[C@H]4CC[C@H](O[C@@H]5C[C@](C)(O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40-/m1/s1
InChIKeyCBKADAVICKKBON-KBDZTRTHSA-N
MW790.98 g/mol
LogP2.37
Rot. Bonds10

About [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (PubChem CID 162932179) has the molecular formula C40H70O15 and a molecular weight of 790.98 g/mol. Its IUPAC name is [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

Molecular Properties

Compound Name[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
PubChem CID162932179
Molecular FormulaC40H70O15
Molecular Weight790.98 g/mol
Exact Mass790.47
IUPAC Name[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
SMILESCC[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@H](O)[C@@H](O[C@H]4CC[C@H](O[C@@H]5C[C@](C)(O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O)[C@@H]1C
InChIInChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40-/m1/s1
InChIKeyCBKADAVICKKBON-KBDZTRTHSA-N
XLogP2.37
TPSA212.29 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.98
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The IUPAC name of [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (CID 162932179) is [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.
What is the SMILES notation for [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The canonical SMILES for [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is CC[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(O[C@H]([C@H](C)C(=O)O[C@H]3C[C@H](O)[C@@H](O[C@H]4CC[C@H](O[C@@H]5C[C@](C)(O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)[C@@H](O)[C@@H]2C)[C@H](C)[C@H](O)[C@@H]1C.
What is the InChIKey of [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
The InChIKey is CBKADAVICKKBON-KBDZTRTHSA-N. The full InChI is InChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40-/m1/s1.
What are the key properties of [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?
[(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate has a molecular weight of 790.98 g/mol, XLogP of 2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6R)-5-[(2S,5S,6S)-5-[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2S)-2-[(2S,3S,4R,5S,6R,8S,9S,10R,11R)-4,10-dihydroxy-8-[(2R,3R)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is sourced from PubChem (CID 162932179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).