(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

C30H43IN2O8 — CID 6719457

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (PubChem CID 6719457) has the molecular formula C30H43IN2O8 and a molecular weight of 686.58 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• PubChem CID: 6719457
• Molecular Formula: C30H43IN2O8
• Molecular Weight: 686.58 g/mol
• Exact Mass: 686.21
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide
• SMILES: CCCCCCCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C30H43IN2O8/c1-3-4-5-6-7-10-27(36)33(18-22-9-8-13-40-22)24-16-21(30(38)32-11-12-34)17-25(28(24)37)41-29-23(31)14-20(19-35)15-26(29)39-2/h14-15,17,19,22,24-25,28,34,37H,3-13,16,18H2,1-2H3,(H,32,38)/t22-,24-,25+,28+/m1/s1
• InChIKey: CPNOEMPTUXXBMJ-HTFRYZPTSA-N
• XLogP: 3.40
• TPSA: 134.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide (CID 6719457) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide.

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

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is CCCCCCCC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

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

The InChIKey is CPNOEMPTUXXBMJ-HTFRYZPTSA-N. The full InChI is InChI=1S/C30H43IN2O8/c1-3-4-5-6-7-10-27(36)33(18-22-9-8-13-40-22)24-16-21(30(38)32-11-12-34)17-25(28(24)37)41-29-23(31)14-20(19-35)15-26(29)39-2/h14-15,17,19,22,24-25,28,34,37H,3-13,16,18H2,1-2H3,(H,32,38)/t22-,24-,25+,28+/m1/s1.

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

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide has a molecular weight of 686.58 g/mol, XLogP of 3.40, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)-5-[octanoyl-[[(2R)-oxolan-2-yl]methyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 6719457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).