(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one

C25H44O11 — CID 11145759

IUPAC(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one
SMILESCOC[C@@H](C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C25H44O11/c1-12-17(35-24(28)13(2)21(12)26)8-16(11-30-6)34-20-10-25(5,29)23(15(4)33-20)36-19-9-18(31-7)22(27)14(3)32-19/h12-23,26-27,29H,8-11H2,1-7H3/t12-,13+,14+,15-,16+,17+,18+,19-,20-,21-,22+,23-,25-/m0/s1
InChIKeyKCLGLHQPUSURCU-GCHDAMEJSA-N
MW520.62 g/mol
LogP0.75
Rot. Bonds9

About (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one

(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one (PubChem CID 11145759) has the molecular formula C25H44O11 and a molecular weight of 520.62 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one
PubChem CID11145759
Molecular FormulaC25H44O11
Molecular Weight520.62 g/mol
Exact Mass520.29
IUPAC Name(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one
SMILESCOC[C@@H](C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C25H44O11/c1-12-17(35-24(28)13(2)21(12)26)8-16(11-30-6)34-20-10-25(5,29)23(15(4)33-20)36-19-9-18(31-7)22(27)14(3)32-19/h12-23,26-27,29H,8-11H2,1-7H3/t12-,13+,14+,15-,16+,17+,18+,19-,20-,21-,22+,23-,25-/m0/s1
InChIKeyKCLGLHQPUSURCU-GCHDAMEJSA-N
XLogP0.75
TPSA142.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,4S,5S)-1-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-4-methoxydec-8-yne-1,2,5-triol
CID 11434114
21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
CID 163170072
4-[(2R,3S,4S,5S,6S)-2-[[(9S,10R,17S,18S,20S)-20-[(S)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4-oxobutanoic acid
CID 156580523
4-[2-[[20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
CID 139587988
(3R,5R,6R,7S,8S,9R,12R,13R,14S,15R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,14-dihydroxy-8-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,7,9,13,15-pentamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 162887486
[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 11105238
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-3,6-dimethyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
CID 147863022
(3R,4S,5R,6S,7S,9R,11R,12S,13S,14S)-4-[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 162943502
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-4-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-oxacyclotetradecane-2,10-dione
CID 10145150
(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-4-[(2R,5S)-4-[ethyl(methyl)amino]-5-hydroxy-6-methyloxan-2-yl]oxy-6,7,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;(3R,4S,5R,6R,7R,9R,11R,12S,13R,14R)-14-ethyl-6,7,12-trihydroxy-4-[(2R,5S)-5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 159957171
(3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-[(2R,3R,4S,5R,6S)-6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
CID 11193771

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one (CID 11145759) is (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one is COC[C@@H](C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1.
What is the InChIKey of (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one?
The InChIKey is KCLGLHQPUSURCU-GCHDAMEJSA-N. The full InChI is InChI=1S/C25H44O11/c1-12-17(35-24(28)13(2)21(12)26)8-16(11-30-6)34-20-10-25(5,29)23(15(4)33-20)36-19-9-18(31-7)22(27)14(3)32-19/h12-23,26-27,29H,8-11H2,1-7H3/t12-,13+,14+,15-,16+,17+,18+,19-,20-,21-,22+,23-,25-/m0/s1.
What are the key properties of (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one?
(3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one has a molecular weight of 520.62 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-4-hydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 11145759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).