2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

C37H43NO6 — CID 143789686

About 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one (PubChem CID 143789686) has the molecular formula C37H43NO6 and a molecular weight of 597.75 g/mol. Its IUPAC name is 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one.

Molecular Properties

• Compound Name: 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
• PubChem CID: 143789686
• Molecular Formula: C37H43NO6
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.31
• IUPAC Name: 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
• SMILES: CC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)C1O3.COC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H31NO3.C10H12O3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24;1-13-9(10(11)12)7-8-5-3-2-4-6-8/h5-8,14-15,18,23,28H,9-13H2,1-4H3;2-6,9H,7H2,1H3,(H,11,12)/t15?,18?,23?,25?,26-,27?;/m1./s1
• InChIKey: PIKYMONBTWAJDM-WGDGPQJTSA-N
• XLogP: 6.54
• TPSA: 97.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The IUPAC name of 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one (CID 143789686) is 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one.

What is the SMILES notation for 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The canonical SMILES for 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one is CC1(C)OC23CCC4(C)C(CCC5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)C1O3.COC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

The InChIKey is PIKYMONBTWAJDM-WGDGPQJTSA-N. The full InChI is InChI=1S/C27H31NO3.C10H12O3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24;1-13-9(10(11)12)7-8-5-3-2-4-6-8/h5-8,14-15,18,23,28H,9-13H2,1-4H3;2-6,9H,7H2,1H3,(H,11,12)/t15?,18?,23?,25?,26-,27?;/m1./s1.

What are the key properties of 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one?

2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one has a molecular weight of 597.75 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-phenylpropanoic acid;(5S)-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one is sourced from PubChem (CID 143789686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).