(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one

C27H35NO7 — CID 157214576

IUPAC(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one
SMILESCCCO[C@H]1[C@H](C)OC(=O)[C@@H](CC(=O)c2nccc(OC)c2O)CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C27H35NO7/c1-4-16-33-26-18(2)34-27(31)19(17-21(29)24-25(30)22(32-3)14-15-28-24)10-8-9-13-23(26)35-20-11-6-5-7-12-20/h5-7,11-12,14-15,18-19,23,26,30H,4,8-10,13,16-17H2,1-3H3/t18-,19+,23-,26-/m0/s1
InChIKeyASGQJJAGLLBZLQ-JRNKBRHVSA-N
MW485.58 g/mol
LogP4.73
Rot. Bonds9

About (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one

(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one (PubChem CID 157214576) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one.

Molecular Properties

Compound Name(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one
PubChem CID157214576
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one
SMILESCCCO[C@H]1[C@H](C)OC(=O)[C@@H](CC(=O)c2nccc(OC)c2O)CCCC[C@@H]1Oc1ccccc1
InChIInChI=1S/C27H35NO7/c1-4-16-33-26-18(2)34-27(31)19(17-21(29)24-25(30)22(32-3)14-15-28-24)10-8-9-13-23(26)35-20-11-6-5-7-12-20/h5-7,11-12,14-15,18-19,23,26,30H,4,8-10,13,16-17H2,1-3H3/t18-,19+,23-,26-/m0/s1
InChIKeyASGQJJAGLLBZLQ-JRNKBRHVSA-N
XLogP4.73
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

[2-[2-[(3R,8S,9S,10S)-9-cyclopentyloxy-10-methyl-2-oxo-8-phenoxyoxecan-3-yl]acetyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 159427878
[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
CID 158112880
[8-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-2-methyl-9-oxo-4-phenoxyoxonan-3-yl] cyclopentanecarboxylate
CID 123778152
(3S,8S,9R,10S)-8-[(4-fluorophenyl)methyl]-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-9-phenoxy-1,5-dioxecan-2-one
CID 148944847
3-hydroxy-4-methoxy-N-[9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]pyridine-2-carboxamide
CID 123654158
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-propoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460507
[4-methoxy-2-[(9-methyl-2-oxo-8-phenoxy-7-propoxyoxonan-3-yl)carbamoyl]-3-pyridinyl] 3-methoxypropanoate
CID 123231130
[4-methoxy-2-[(9-methyl-2-oxo-8-pentoxy-7-phenoxyoxonan-3-yl)carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 123329697
[4-methoxy-2-[2-[(3R,8S,9S,10S)-10-methyl-8-(2-methylpropoxy)-2-oxo-9-phenoxy-1,6-dioxecan-3-yl]acetyl]-3-pyridinyl]oxymethyl acetate
CID 159637825
3-hydroxy-4-methoxy-N-[(3S,8R,9S)-9-methyl-2-oxo-8-propoxy-1,5-dioxonan-3-yl]pyridine-2-carboxamide
CID 130198937
[4-methoxy-2-[[(3S,8S,9S,10S)-10-methyl-2-oxo-8,9-diphenoxyoxecan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 121460363
N-[(3S,8R,9S)-8-(4-fluorophenoxy)-9-methyl-2-oxooxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 130205259

Frequently Asked Questions

What is the IUPAC name of (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one?
The IUPAC name of (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one (CID 157214576) is (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one.
What is the SMILES notation for (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one?
The canonical SMILES for (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one is CCCO[C@H]1[C@H](C)OC(=O)[C@@H](CC(=O)c2nccc(OC)c2O)CCCC[C@@H]1Oc1ccccc1.
What is the InChIKey of (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one?
The InChIKey is ASGQJJAGLLBZLQ-JRNKBRHVSA-N. The full InChI is InChI=1S/C27H35NO7/c1-4-16-33-26-18(2)34-27(31)19(17-21(29)24-25(30)22(32-3)14-15-28-24)10-8-9-13-23(26)35-20-11-6-5-7-12-20/h5-7,11-12,14-15,18-19,23,26,30H,4,8-10,13,16-17H2,1-3H3/t18-,19+,23-,26-/m0/s1.
What are the key properties of (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one?
(3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one has a molecular weight of 485.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S,9S,10S)-3-[2-(3-hydroxy-4-methoxy-2-pyridinyl)-2-oxoethyl]-10-methyl-8-phenoxy-9-propoxyoxecan-2-one is sourced from PubChem (CID 157214576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).