3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide

C34H43N3O6 — CID 124904450

About 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide

3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide (PubChem CID 124904450) has the molecular formula C34H43N3O6 and a molecular weight of 589.73 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide
• PubChem CID: 124904450
• Molecular Formula: C34H43N3O6
• Molecular Weight: 589.73 g/mol
• Exact Mass: 589.32
• IUPAC Name: 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide
• SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)CCc3c[nH]c4ccccc34)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C34H43N3O6/c1-31-12-9-26-27(34(31,42)15-11-25(31)22-16-30(40)43-19-22)10-14-33(41)17-23(38)8-13-32(26,33)20-36-37-29(39)7-6-21-18-35-28-5-3-2-4-24(21)28/h2-5,16,18,20,23,25-27,35,38,41-42H,6-15,17,19H2,1H3,(H,37,39)/b36-20-/t23-,25-,26+,27-,31-,32+,33+,34+/m1/s1
• InChIKey: KRPFBYNIKWZMKJ-BTKQECIRSA-N
• XLogP: 3.92
• TPSA: 144.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.73
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide?

The IUPAC name of 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide (CID 124904450) is 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide.

What is the SMILES notation for 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide?

The canonical SMILES for 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide is C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N\NC(=O)CCc3c[nH]c4ccccc34)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1.

What is the InChIKey of 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide?

The InChIKey is KRPFBYNIKWZMKJ-BTKQECIRSA-N. The full InChI is InChI=1S/C34H43N3O6/c1-31-12-9-26-27(34(31,42)15-11-25(31)22-16-30(40)43-19-22)10-14-33(41)17-23(38)8-13-32(26,33)20-36-37-29(39)7-6-21-18-35-28-5-3-2-4-24(21)28/h2-5,16,18,20,23,25-27,35,38,41-42H,6-15,17,19H2,1H3,(H,37,39)/b36-20-/t23-,25-,26+,27-,31-,32+,33+,34+/m1/s1.

What are the key properties of 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide?

3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide has a molecular weight of 589.73 g/mol, XLogP of 3.92, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-indol-3-yl)-N-[(Z)-[(3R,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methylideneamino]propanamide is sourced from PubChem (CID 124904450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).