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

C33H58O13 — CID 101338570

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

[(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (PubChem CID 101338570) has the molecular formula C33H58O13 and a molecular weight of 662.81 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate.

Molecular Properties

• Compound Name: [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
• PubChem CID: 101338570
• Molecular Formula: C33H58O13
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.39
• IUPAC Name: [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
• SMILES: 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]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)C(C)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C33H58O13/c1-10-21(34)13(2)29-14(3)26(37)17(6)33(45-29)18(7)27(38)15(4)30(46-33)16(5)32(40)44-25-12-23(36)31(20(9)42-25)43-24-11-22(35)28(39)19(8)41-24/h13-31,34-39H,10-12H2,1-9H3/t13-,14+,15+,16+,17?,18+,19+,20+,21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,33-/m0/s1
• InChIKey: PUWSVVCNLNQXIC-ZWWZRYOTSA-N
• XLogP: 1.07
• TPSA: 193.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

The IUPAC name of [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate (CID 101338570) is [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-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,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

The canonical SMILES for [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-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]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)C(C)[C@@H](O)[C@H]1C.

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

The InChIKey is PUWSVVCNLNQXIC-ZWWZRYOTSA-N. The full InChI is InChI=1S/C33H58O13/c1-10-21(34)13(2)29-14(3)26(37)17(6)33(45-29)18(7)27(38)15(4)30(46-33)16(5)32(40)44-25-12-23(36)31(20(9)42-25)43-24-11-22(35)28(39)19(8)41-24/h13-31,34-39H,10-12H2,1-9H3/t13-,14+,15+,16+,17?,18+,19+,20+,21-,22-,23+,24-,25-,26-,27-,28+,29+,30+,31+,33-/m0/s1.

What are the key properties of [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate?

[(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate has a molecular weight of 662.81 g/mol, XLogP of 1.07, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (2R)-2-[(2R,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate is sourced from PubChem (CID 101338570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).