(E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide

C30H47NO3 — CID 142559696

About (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide

(E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide (PubChem CID 142559696) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide.

Molecular Properties

• Compound Name: (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide
• PubChem CID: 142559696
• Molecular Formula: C30H47NO3
• Molecular Weight: 469.71 g/mol
• Exact Mass: 469.36
• IUPAC Name: (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide
• SMILES: C#CCNC(=O)C/C=C/CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C30H47NO3/c1-5-17-31-27(34)10-8-6-7-9-20(2)23-11-12-24-28-25(14-16-30(23,24)4)29(3)15-13-22(32)18-21(29)19-26(28)33/h1,6,8,20-26,28,32-33H,7,9-19H2,2-4H3,(H,31,34)/b8-6+
• InChIKey: JCBUPCIEAHXONX-SOFGYWHQSA-N
• XLogP: 5.09
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide?

The IUPAC name of (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide (CID 142559696) is (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide.

What is the SMILES notation for (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide?

The canonical SMILES for (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide is C#CCNC(=O)C/C=C/CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C.

What is the InChIKey of (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide?

The InChIKey is JCBUPCIEAHXONX-SOFGYWHQSA-N. The full InChI is InChI=1S/C30H47NO3/c1-5-17-31-27(34)10-8-6-7-9-20(2)23-11-12-24-28-25(14-16-30(23,24)4)29(3)15-13-22(32)18-21(29)19-26(28)33/h1,6,8,20-26,28,32-33H,7,9-19H2,2-4H3,(H,31,34)/b8-6+.

What are the key properties of (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide?

(E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide has a molecular weight of 469.71 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-7-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-prop-2-ynyloct-3-enamide is sourced from PubChem (CID 142559696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).