(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one

C32H37NO8 — CID 10008042

IUPAC(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C32H37NO8/c1-38-23-17-13-22(14-18-23)33-27(25(31(33)37)10-6-9-20-7-4-3-5-8-20)21-11-15-24(16-12-21)40-19-26-28(34)29(35)30(36)32(39-2)41-26/h3-5,7-8,11-18,25-30,32,34-36H,6,9-10,19H2,1-2H3/t25-,26-,27-,28-,29+,30-,32+/m1/s1
InChIKeyGZDYAEFYLVZHGJ-OKJLNILFSA-N
MW563.65 g/mol
LogP3.26
Rot. Bonds11

About (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one

(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one (PubChem CID 10008042) has the molecular formula C32H37NO8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one
PubChem CID10008042
Molecular FormulaC32H37NO8
Molecular Weight563.65 g/mol
Exact Mass563.25
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C32H37NO8/c1-38-23-17-13-22(14-18-23)33-27(25(31(33)37)10-6-9-20-7-4-3-5-8-20)21-11-15-24(16-12-21)40-19-26-28(34)29(35)30(36)32(39-2)41-26/h3-5,7-8,11-18,25-30,32,34-36H,6,9-10,19H2,1-2H3/t25-,26-,27-,28-,29+,30-,32+/m1/s1
InChIKeyGZDYAEFYLVZHGJ-OKJLNILFSA-N
XLogP3.26
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one (CID 10008042) is (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one?
The InChIKey is GZDYAEFYLVZHGJ-OKJLNILFSA-N. The full InChI is InChI=1S/C32H37NO8/c1-38-23-17-13-22(14-18-23)33-27(25(31(33)37)10-6-9-20-7-4-3-5-8-20)21-11-15-24(16-12-21)40-19-26-28(34)29(35)30(36)32(39-2)41-26/h3-5,7-8,11-18,25-30,32,34-36H,6,9-10,19H2,1-2H3/t25-,26-,27-,28-,29+,30-,32+/m1/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one has a molecular weight of 563.65 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-[4-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]phenyl]azetidin-2-one is sourced from PubChem (CID 10008042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).