[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C26H32N2O9 — CID 90270762

IUPAC[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Oc3ccccc3)[C@@H](OC)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C26H32N2O9/c1-16-23(33-4)21(37-18-9-6-5-7-10-18)12-8-11-19(26(31)36-16)28-25(30)22-24(35-15-34-17(2)29)20(32-3)13-14-27-22/h5-7,9-10,13-14,16,19,21,23H,8,11-12,15H2,1-4H3,(H,28,30)/t16-,19-,21-,23-/m0/s1
InChIKeyFONBXFNNCXDQDH-OXKOKHSUSA-N
MW516.55 g/mol
LogP2.67
Rot. Bonds9

About [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 90270762) has the molecular formula C26H32N2O9 and a molecular weight of 516.55 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

Compound Name[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
PubChem CID90270762
Molecular FormulaC26H32N2O9
Molecular Weight516.55 g/mol
Exact Mass516.21
IUPAC Name[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
SMILESCOc1ccnc(C(=O)N[C@H]2CCC[C@H](Oc3ccccc3)[C@@H](OC)[C@H](C)OC2=O)c1OCOC(C)=O
InChIInChI=1S/C26H32N2O9/c1-16-23(33-4)21(37-18-9-6-5-7-10-18)12-8-11-19(26(31)36-16)28-25(30)22-24(35-15-34-17(2)29)20(32-3)13-14-27-22/h5-7,9-10,13-14,16,19,21,23H,8,11-12,15H2,1-4H3,(H,28,30)/t16-,19-,21-,23-/m0/s1
InChIKeyFONBXFNNCXDQDH-OXKOKHSUSA-N
XLogP2.67
TPSA131.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123461376
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123411246
[2-[[(3S,8S,9S,10S)-8-cyclopentyloxy-9-methoxy-10-methyl-2-oxooxecan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 121460566
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-bis(phenylmethoxy)oxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460453
[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[(2S,4S,8S)-8-[[3-[(2-ethoxyacetyl)oxymethoxy]-4-methoxypyridine-2-carbonyl]amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 144662495
[4-methoxy-2-[[9-methyl-8-(3-methylbutyl)-2-oxo-7-phenylmethoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123387599
[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123466425
[4-methoxy-2-[[8-methoxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123252826
[4-methoxy-2-[[(3S,7R,8S,9S)-9-methyl-8-(3-methylbutyl)-2-oxo-7-phenoxy-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 118199168

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The IUPAC name of [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 90270762) is [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.
What is the SMILES notation for [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The canonical SMILES for [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2CCC[C@H](Oc3ccccc3)[C@@H](OC)[C@H](C)OC2=O)c1OCOC(C)=O.
What is the InChIKey of [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
The InChIKey is FONBXFNNCXDQDH-OXKOKHSUSA-N. The full InChI is InChI=1S/C26H32N2O9/c1-16-23(33-4)21(37-18-9-6-5-7-10-18)12-8-11-19(26(31)36-16)28-25(30)22-24(35-15-34-17(2)29)20(32-3)13-14-27-22/h5-7,9-10,13-14,16,19,21,23H,8,11-12,15H2,1-4H3,(H,28,30)/t16-,19-,21-,23-/m0/s1.
What are the key properties of [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?
[4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 516.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[(3S,7S,8S,9S)-8-methoxy-9-methyl-2-oxo-7-phenoxyoxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 90270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).