(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate

C30H47NO4 — CID 3790102

About (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate

(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate (PubChem CID 3790102) has the molecular formula C30H47NO4 and a molecular weight of 485.71 g/mol. Its IUPAC name is (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate.

Molecular Properties

• Compound Name: (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
• PubChem CID: 3790102
• Molecular Formula: C30H47NO4
• Molecular Weight: 485.71 g/mol
• Exact Mass: 485.35
• IUPAC Name: (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate
• SMILES: CC(=O)C1(O)C(C)CC2C3CC=C4CC(OC(=O)CCN5CCCCC5)CCC4(C)C3CCC21C
• InChI: InChI=1S/C30H47NO4/c1-20-18-26-24-9-8-22-19-23(35-27(33)12-17-31-15-6-5-7-16-31)10-13-28(22,3)25(24)11-14-29(26,4)30(20,34)21(2)32/h8,20,23-26,34H,5-7,9-19H2,1-4H3
• InChIKey: YFNPVWRSYRXVRN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate?

The IUPAC name of (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate (CID 3790102) is (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate.

What is the SMILES notation for (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate?

The canonical SMILES for (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate is CC(=O)C1(O)C(C)CC2C3CC=C4CC(OC(=O)CCN5CCCCC5)CCC4(C)C3CCC21C.

What is the InChIKey of (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate?

The InChIKey is YFNPVWRSYRXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO4/c1-20-18-26-24-9-8-22-19-23(35-27(33)12-17-31-15-6-5-7-16-31)10-13-28(22,3)25(24)11-14-29(26,4)30(20,34)21(2)32/h8,20,23-26,34H,5-7,9-19H2,1-4H3.

What are the key properties of (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate?

(17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate has a molecular weight of 485.71 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 3-piperidin-1-ylpropanoate is sourced from PubChem (CID 3790102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).