[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

About [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

[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 (PubChem CID 118199168) has the molecular formula C29H38N2O9 and a molecular weight of 558.63 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name	[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
PubChem CID	118199168
Molecular Formula	C29H38N2O9
Molecular Weight	558.63 g/mol
Exact Mass	558.26
IUPAC Name	[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
SMILES	COc1ccnc(C(=O)N[C@H]2COC[C@H](Oc3ccccc3)[C@@H](CCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O
InChI	InChI=1S/C29H38N2O9/c1-18(2)11-12-22-19(3)39-29(34)23(15-36-16-25(22)40-21-9-7-6-8-10-21)31-28(33)26-27(38-17-37-20(4)32)24(35-5)13-14-30-26/h6-10,13-14,18-19,22-23,25H,11-12,15-17H2,1-5H3,(H,31,33)/t19-,22-,23-,25-/m0/s1
InChIKey	RBLGIVSZKPKUDZ-KNKUVARMSA-N
XLogP	3.55
TPSA	131.51 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is COc1ccnc(C(=O)N[C@H]2COC[C@H](Oc3ccccc3)[C@@H](CCC(C)C)[C@H](C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [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?

The InChIKey is RBLGIVSZKPKUDZ-KNKUVARMSA-N. The full InChI is InChI=1S/C29H38N2O9/c1-18(2)11-12-22-19(3)39-29(34)23(15-36-16-25(22)40-21-9-7-6-8-10-21)31-28(33)26-27(38-17-37-20(4)32)24(35-5)13-14-30-26/h6-10,13-14,18-19,22-23,25H,11-12,15-17H2,1-5H3,(H,31,33)/t19-,22-,23-,25-/m0/s1.

What are the key properties of [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?

[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 has a molecular weight of 558.63 g/mol, XLogP of 3.55, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 118199168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).