(E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide

C29H49N3O5 — CID 142559730

About (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide

(E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide (PubChem CID 142559730) has the molecular formula C29H49N3O5 and a molecular weight of 519.73 g/mol. Its IUPAC name is (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide
• PubChem CID: 142559730
• Molecular Formula: C29H49N3O5
• Molecular Weight: 519.73 g/mol
• Exact Mass: 519.37
• IUPAC Name: (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide
• SMILES: CC(=O)NC(CN)NC(=O)/C=C/CCC(C)C1CCC2C1CCC1C2C(O)C(O)C2CC(O)CCC21C
• InChI: InChI=1S/C29H49N3O5/c1-16(6-4-5-7-25(35)32-24(15-30)31-17(2)33)19-8-9-21-20(19)10-11-22-26(21)28(37)27(36)23-14-18(34)12-13-29(22,23)3/h5,7,16,18-24,26-28,34,36-37H,4,6,8-15,30H2,1-3H3,(H,31,33)(H,32,35)/b7-5+
• InChIKey: XJDTWYCRTZIOQF-FNORWQNLSA-N
• XLogP: 2.07
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.73
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide?

The IUPAC name of (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide (CID 142559730) is (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide.

What is the SMILES notation for (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide?

The canonical SMILES for (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide is CC(=O)NC(CN)NC(=O)/C=C/CCC(C)C1CCC2C1CCC1C2C(O)C(O)C2CC(O)CCC21C.

What is the InChIKey of (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide?

The InChIKey is XJDTWYCRTZIOQF-FNORWQNLSA-N. The full InChI is InChI=1S/C29H49N3O5/c1-16(6-4-5-7-25(35)32-24(15-30)31-17(2)33)19-8-9-21-20(19)10-11-22-26(21)28(37)27(36)23-14-18(34)12-13-29(22,23)3/h5,7,16,18-24,26-28,34,36-37H,4,6,8-15,30H2,1-3H3,(H,31,33)(H,32,35)/b7-5+.

What are the key properties of (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide?

(E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide has a molecular weight of 519.73 g/mol, XLogP of 2.07, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(1-acetamido-2-aminoethyl)-6-(3,6,7-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)hept-2-enamide is sourced from PubChem (CID 142559730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).