(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid

C33H47NO8 — CID 163598644

About (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid

(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid (PubChem CID 163598644) has the molecular formula C33H47NO8 and a molecular weight of 585.74 g/mol. Its IUPAC name is (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid.

Molecular Properties

• Compound Name: (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid
• PubChem CID: 163598644
• Molecular Formula: C33H47NO8
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.33
• IUPAC Name: (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid
• SMILES: C=C(C)[C@H](C[C@H](O)[C@H](C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C33H47NO8/c1-22(2)26(17-25-13-14-30(40-6)31(18-25)41-16-10-15-39-5)19-28(29(35)20-27(23(3)4)32(36)37)34-33(38)42-21-24-11-8-7-9-12-24/h7-9,11-14,18,22,26-29,35H,3,10,15-17,19-21H2,1-2,4-6H3,(H,34,38)(H,36,37)/t26-,27-,28-,29-/m0/s1
• InChIKey: GVRORGLKOSGOMV-DZUOILHNSA-N
• XLogP: 5.64
• TPSA: 123.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid?

The IUPAC name of (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid (CID 163598644) is (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid.

What is the SMILES notation for (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid?

The canonical SMILES for (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid is C=C(C)[C@H](C[C@H](O)[C@H](C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)NC(=O)OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid?

The InChIKey is GVRORGLKOSGOMV-DZUOILHNSA-N. The full InChI is InChI=1S/C33H47NO8/c1-22(2)26(17-25-13-14-30(40-6)31(18-25)41-16-10-15-39-5)19-28(29(35)20-27(23(3)4)32(36)37)34-33(38)42-21-24-11-8-7-9-12-24/h7-9,11-14,18,22,26-29,35H,3,10,15-17,19-21H2,1-2,4-6H3,(H,34,38)(H,36,37)/t26-,27-,28-,29-/m0/s1.

What are the key properties of (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid?

(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid has a molecular weight of 585.74 g/mol, XLogP of 5.64, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-(phenylmethoxycarbonylamino)-2-prop-1-en-2-ylnonanoic acid is sourced from PubChem (CID 163598644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).