(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

C26H44O9 — CID 11123949

IUPAC(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCO[C@@H]([C@H](C)[C@@H](O)[C@@H]1O[C@@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)[C@@H](C)[C@H]1O)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C26H44O9/c1-14(21(30-7)16(3)26(6)31-12-13-32-26)19(28)22-20(29)15(2)23(33-22)25(5)10-8-17(34-25)24(4)11-9-18(27)35-24/h14-17,19-23,28-29H,8-13H2,1-7H3/t14-,15+,16-,17-,19-,20-,21+,22+,23-,24+,25+/m1/s1
InChIKeyGNYULPURIZRQLS-XGTWZADTSA-N
MW500.63 g/mol
LogP2.20
Rot. Bonds8

About (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one

(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (PubChem CID 11123949) has the molecular formula C26H44O9 and a molecular weight of 500.63 g/mol. Its IUPAC name is (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
PubChem CID11123949
Molecular FormulaC26H44O9
Molecular Weight500.63 g/mol
Exact Mass500.30
IUPAC Name(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one
SMILESCO[C@@H]([C@H](C)[C@@H](O)[C@@H]1O[C@@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)[C@@H](C)[C@H]1O)[C@@H](C)C1(C)OCCO1
InChIInChI=1S/C26H44O9/c1-14(21(30-7)16(3)26(6)31-12-13-32-26)19(28)22-20(29)15(2)23(33-22)25(5)10-8-17(34-25)24(4)11-9-18(27)35-24/h14-17,19-23,28-29H,8-13H2,1-7H3/t14-,15+,16-,17-,19-,20-,21+,22+,23-,24+,25+/m1/s1
InChIKeyGNYULPURIZRQLS-XGTWZADTSA-N
XLogP2.20
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

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4-[7-Hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid
CID 91790
monensin, monosodium salt
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5-[7-(5-{1,4-Dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl}oxolan-2-yl)heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 3086646
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(5S)-5-[7-[(2R,5S)-5-[(1S,4S)-1,4-dihydroxy-4-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]heptyl]-3-(2-oxopropyl)oxolan-2-one
CID 44374373
(3S,4R)-4-[(2R,5S,7R,8S)-2-[(5R)-5-ethyl-5-[(3R)-5-[(3R,5S,6S)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 45488883
(2R,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]oxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-2-methylpentanoic acid
CID 12912916
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
CID 122746

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one (CID 11123949) is (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is CO[C@@H]([C@H](C)[C@@H](O)[C@@H]1O[C@@H]([C@]2(C)CC[C@H]([C@]3(C)CCC(=O)O3)O2)[C@@H](C)[C@H]1O)[C@@H](C)C1(C)OCCO1.
What is the InChIKey of (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
The InChIKey is GNYULPURIZRQLS-XGTWZADTSA-N. The full InChI is InChI=1S/C26H44O9/c1-14(21(30-7)16(3)26(6)31-12-13-32-26)19(28)22-20(29)15(2)23(33-22)25(5)10-8-17(34-25)24(4)11-9-18(27)35-24/h14-17,19-23,28-29H,8-13H2,1-7H3/t14-,15+,16-,17-,19-,20-,21+,22+,23-,24+,25+/m1/s1.
What are the key properties of (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one?
(5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one has a molecular weight of 500.63 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2R,5S)-5-[(2R,3S,4R,5S)-4-hydroxy-5-[(1R,2R,3S,4R)-1-hydroxy-3-methoxy-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentyl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 11123949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).