(E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid

C36H53NO3S — CID 145428849

About (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 145428849) has the molecular formula C36H53NO3S and a molecular weight of 579.89 g/mol. Its IUPAC name is (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid
• PubChem CID: 145428849
• Molecular Formula: C36H53NO3S
• Molecular Weight: 579.89 g/mol
• Exact Mass: 579.37
• IUPAC Name: (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid
• SMILES: CC12CCCN(Sc3ccc(/C=C/C(=O)O)cc3)C(C)(C)C1CCC1(C)C2CCC2C3CCCC3(CO)CC[C@]21C
• InChI: InChI=1S/C36H53NO3S/c1-32(2)29-17-20-35(5)30(15-14-27-28-8-6-19-36(28,24-38)22-21-34(27,35)4)33(29,3)18-7-23-37(32)41-26-12-9-25(10-13-26)11-16-31(39)40/h9-13,16,27-30,38H,6-8,14-15,17-24H2,1-5H3,(H,39,40)/b16-11+/t27?,28?,29?,30?,33?,34-,35?,36?/m1/s1
• InChIKey: MTQMBQVAXHOZNO-AUHIMXCESA-N
• XLogP: 8.69
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.89
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid (CID 145428849) is (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid is CC12CCCN(Sc3ccc(/C=C/C(=O)O)cc3)C(C)(C)C1CCC1(C)C2CCC2C3CCCC3(CO)CC[C@]21C.

What is the InChIKey of (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid?

The InChIKey is MTQMBQVAXHOZNO-AUHIMXCESA-N. The full InChI is InChI=1S/C36H53NO3S/c1-32(2)29-17-20-35(5)30(15-14-27-28-8-6-19-36(28,24-38)22-21-34(27,35)4)33(29,3)18-7-23-37(32)41-26-12-9-25(10-13-26)11-16-31(39)40/h9-13,16,27-30,38H,6-8,14-15,17-24H2,1-5H3,(H,39,40)/b16-11+/t27?,28?,29?,30?,33?,34-,35?,36?/m1/s1.

What are the key properties of (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 579.89 g/mol, XLogP of 8.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[(2R)-5-(hydroxymethyl)-1,2,14,19,19-pentamethyl-18-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-18-yl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 145428849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).