(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide

C31H49IN2O8 — CID 6721124

About (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide (PubChem CID 6721124) has the molecular formula C31H49IN2O8 and a molecular weight of 704.64 g/mol. Its IUPAC name is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide
• PubChem CID: 6721124
• Molecular Formula: C31H49IN2O8
• Molecular Weight: 704.64 g/mol
• Exact Mass: 704.25
• IUPAC Name: (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide
• SMILES: CCCCCCCC(=O)N(CCCOC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O
• InChI: InChI=1S/C31H49IN2O8/c1-5-6-7-8-9-11-28(37)34(13-10-15-41-21(2)3)25-18-23(31(39)33-12-14-35)19-26(29(25)38)42-30-24(32)16-22(20-36)17-27(30)40-4/h16-17,19,21,25-26,29,35-36,38H,5-15,18,20H2,1-4H3,(H,33,39)/t25-,26+,29+/m1/s1
• InChIKey: MMMDEWIHENCGSY-ALTZYDRJSA-N
• XLogP: 3.71
• TPSA: 137.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide (CID 6721124) is (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide is CCCCCCCC(=O)N(CCCOC(C)C)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(CO)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

The InChIKey is MMMDEWIHENCGSY-ALTZYDRJSA-N. The full InChI is InChI=1S/C31H49IN2O8/c1-5-6-7-8-9-11-28(37)34(13-10-15-41-21(2)3)25-18-23(31(39)33-12-14-35)19-26(29(25)38)42-30-24(32)16-22(20-36)17-27(30)40-4/h16-17,19,21,25-26,29,35-36,38H,5-15,18,20H2,1-4H3,(H,33,39)/t25-,26+,29+/m1/s1.

What are the key properties of (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide?

(3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide has a molecular weight of 704.64 g/mol, XLogP of 3.71, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]-5-[octanoyl(3-propan-2-yloxypropyl)amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).