(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

C24H43NO9 — CID 163023718

IUPAC(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](O)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)C[C@H]2O)O[C@H](C)[C@@H]1C
InChIInChI=1S/C24H43NO9/c1-13-10-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)19-17(26)11-23(4,5)18(33-19)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/t14-,15-,16+,17-,18-,19-,20+,22-,24-/m1/s1
InChIKeyRHUVSEWLTVNPLK-VPEZDSNPSA-N
MW489.61 g/mol
LogP0.72
Rot. Bonds10

About (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide

(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (PubChem CID 163023718) has the molecular formula C24H43NO9 and a molecular weight of 489.61 g/mol. Its IUPAC name is (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
PubChem CID163023718
Molecular FormulaC24H43NO9
Molecular Weight489.61 g/mol
Exact Mass489.29
IUPAC Name(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILESC=C1C[C@](O)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)C[C@H]2O)O[C@H](C)[C@@H]1C
InChIInChI=1S/C24H43NO9/c1-13-10-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)19-17(26)11-23(4,5)18(33-19)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/t14-,15-,16+,17-,18-,19-,20+,22-,24-/m1/s1
InChIKeyRHUVSEWLTVNPLK-VPEZDSNPSA-N
XLogP0.72
TPSA135.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide with MolForge

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Related Compounds

(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 76959410
(2S)-N-[(S)-[(2S,4S,6S)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-(2,2,2-trifluoroethoxy)methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 177451123
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-(3-hydroxy-2-methoxypropyl)-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020102
(2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-[3-(2,5-dioxopyrrol-1-yl)propoxy]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 90208942
(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2S)-2-hydroxy-3-methylsulfanyloxypropyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 170020425
[(2S)-3-[(2R,4R)-4-hydroxy-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] N-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propyl]carbamate
CID 156647079
(2E,4E,9R)-10-[(2R,6S)-4,4-difluoro-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-9-hydroxydeca-2,4-dienoic acid
CID 44594054
1-[3-[(2R,4R,6S)-2-[(2S)-2,3-dimethoxypropyl]-6-[(2R,5S)-5-hydroxy-4-oxo-5-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-yl]-3,3-dimethyloxan-4-yl]oxypropyl]pyrrole-2,5-dione
CID 157404019
(2S)-N-[(4S,4aS,6R,8aR)-6-[(E,2S)-2,10-dihydroxydec-3-enyl]-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 44594623
(2E,4E)-10-[(5S,5aR,9aR)-5-[[2-hydroxy-2-[(2R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]spiro[4,5,5a,7,9,9a-hexahydropyrano[3,2-d][1,3]dioxepine-8,1'-cyclopropane]-7-yl]-9-hydroxydeca-2,4-dienoic acid
CID 143918704
(2S,3R)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S,3S)-N-[(R)-[(2S,4R,6R)-6-[(2S,3R)-3-(6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide;(2S)-2-hydroxy-N-[(S)-[(2S,4R,6R)-4-hydroxy-6-[(2R)-2-methoxybutyl]-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 158996671
[(1S)-2-chloro-2-oxo-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]ethyl] benzoate;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyloxan-2-yl]pentan-2-one;(1S,4R)-4-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyloxan-2-yl]-1-hydroxy-1-[(2R,5R,6R)-2,5,6-trimethyl-4-methylideneoxan-2-yl]pentan-2-one
CID 160680243

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The IUPAC name of (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide (CID 163023718) is (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide.
What is the SMILES notation for (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The canonical SMILES for (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is C=C1C[C@](O)([C@@H](O)C(=O)N[C@H](OC)[C@@H]2O[C@H](C[C@@H](COC)OC)C(C)(C)C[C@H]2O)O[C@H](C)[C@@H]1C.
What is the InChIKey of (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
The InChIKey is RHUVSEWLTVNPLK-VPEZDSNPSA-N. The full InChI is InChI=1S/C24H43NO9/c1-13-10-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)19-17(26)11-23(4,5)18(33-19)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/t14-,15-,16+,17-,18-,19-,20+,22-,24-/m1/s1.
What are the key properties of (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide?
(2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide has a molecular weight of 489.61 g/mol, XLogP of 0.72, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-[(2R,3R,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-hydroxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide is sourced from PubChem (CID 163023718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).