[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate

C27H45NO9 — CID 142428412

IUPAC[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate
SMILESC=C1CC(CC(=O)NC(OC)C2CC(OC(C)=O)C(C)(C)C(CC(COC(C)=O)OC)O2)OC(C)C1C
InChIInChI=1S/C27H45NO9/c1-15-10-20(35-17(3)16(15)2)12-25(31)28-26(33-9)22-13-24(36-19(5)30)27(6,7)23(37-22)11-21(32-8)14-34-18(4)29/h16-17,20-24,26H,1,10-14H2,2-9H3,(H,28,31)
InChIKeyVLQUSCXLXPRGQZ-UHFFFAOYSA-N
MW527.66 g/mol
LogP2.92
Rot. Bonds11

About [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate

[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate (PubChem CID 142428412) has the molecular formula C27H45NO9 and a molecular weight of 527.66 g/mol. Its IUPAC name is [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate.

Molecular Properties

Compound Name[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate
PubChem CID142428412
Molecular FormulaC27H45NO9
Molecular Weight527.66 g/mol
Exact Mass527.31
IUPAC Name[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate
SMILESC=C1CC(CC(=O)NC(OC)C2CC(OC(C)=O)C(C)(C)C(CC(COC(C)=O)OC)O2)OC(C)C1C
InChIInChI=1S/C27H45NO9/c1-15-10-20(35-17(3)16(15)2)12-25(31)28-26(33-9)22-13-24(36-19(5)30)27(6,7)23(37-22)11-21(32-8)14-34-18(4)29/h16-17,20-24,26H,1,10-14H2,2-9H3,(H,28,31)
InChIKeyVLQUSCXLXPRGQZ-UHFFFAOYSA-N
XLogP2.92
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 52.92
H-Bond Donors ≤ 51
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 [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate with MolForge

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Related Compounds

Mycalamide A
CID 10345974
Mycalamide B
CID 11060358
Mycalamide D
CID 21603508
18-O-demethylpederin
CID 138319300
Pederin
CID 5381287
Mycalamide C
CID 10002037
Theopederin B
CID 10257500
(2S)-N-{(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-methoxy-7,7-dimethylhexahydropyrano[3,2-d][1,3]dioxin-4-yl}-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylidenetetrahydro-2H-pyran-2-yl]ethanamide (non-preferred name)
CID 44583760
theopederin E
CID 44583759
(2S)-N-[(4S,4aS,6S,8S,8aR)-6-(hydroxymethyl)-8-methoxy-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 9981651
(2S)-N-[(4R,4aS,6R,8S,8aR)-6-[(2S)-2,3-dihydroxypropyl]-8-hydroxy-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 11755279
N-[6-(2,3-dihydroxypropyl)-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-(2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
CID 9892314

Frequently Asked Questions

What is the IUPAC name of [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate?
The IUPAC name of [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate (CID 142428412) is [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate.
What is the SMILES notation for [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate?
The canonical SMILES for [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate is C=C1CC(CC(=O)NC(OC)C2CC(OC(C)=O)C(C)(C)C(CC(COC(C)=O)OC)O2)OC(C)C1C.
What is the InChIKey of [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate?
The InChIKey is VLQUSCXLXPRGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO9/c1-15-10-20(35-17(3)16(15)2)12-25(31)28-26(33-9)22-13-24(36-19(5)30)27(6,7)23(37-22)11-21(32-8)14-34-18(4)29/h16-17,20-24,26H,1,10-14H2,2-9H3,(H,28,31).
What are the key properties of [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate?
[3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate has a molecular weight of 527.66 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-acetyloxy-6-[[[2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetyl]amino]-methoxymethyl]-3,3-dimethyloxan-2-yl]-2-methoxypropyl] acetate is sourced from PubChem (CID 142428412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).