[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate

C32H51NO4 — CID 123699643

About [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate

[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate (PubChem CID 123699643) has the molecular formula C32H51NO4 and a molecular weight of 513.76 g/mol. Its IUPAC name is [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate.

Molecular Properties

• Compound Name: [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate
• PubChem CID: 123699643
• Molecular Formula: C32H51NO4
• Molecular Weight: 513.76 g/mol
• Exact Mass: 513.38
• IUPAC Name: [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate
• SMILES: C=C(C(=O)NO)C(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32C)C1
• InChI: InChI=1S/C32H51NO4/c1-20(2)9-8-10-21(3)25-14-17-32(7)27-12-11-23-19-24(37-29(35)22(4)28(34)33-36)13-16-30(23,5)26(27)15-18-31(25,32)6/h11,20-21,24-27,36H,4,8-10,12-19H2,1-3,5-7H3,(H,33,34)
• InChIKey: JMSFAJQPIIAWHC-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.76
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate?

The IUPAC name of [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate (CID 123699643) is [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate.

What is the SMILES notation for [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate?

The canonical SMILES for [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate is C=C(C(=O)NO)C(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32C)C1.

What is the InChIKey of [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate?

The InChIKey is JMSFAJQPIIAWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO4/c1-20(2)9-8-10-21(3)25-14-17-32(7)27-12-11-23-19-24(37-29(35)22(4)28(34)33-36)13-16-30(23,5)26(27)15-18-31(25,32)6/h11,20-21,24-27,36H,4,8-10,12-19H2,1-3,5-7H3,(H,33,34).

What are the key properties of [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate?

[10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate has a molecular weight of 513.76 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10,13,14-trimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-(hydroxycarbamoyl)prop-2-enoate is sourced from PubChem (CID 123699643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).