(3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

C29H40FN3O2 — CID 166763033

About (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde

(3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 166763033) has the molecular formula C29H40FN3O2 and a molecular weight of 481.66 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

Molecular Properties

• Compound Name: (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• PubChem CID: 166763033
• Molecular Formula: C29H40FN3O2
• Molecular Weight: 481.66 g/mol
• Exact Mass: 481.31
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• SMILES: C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C=O)CCn2ncc3cc(F)ncc32)C1
• InChI: InChI=1S/C29H40FN3O2/c1-26(35)10-11-27(2)20(15-26)4-5-21-22(27)6-8-28(3)23(21)7-9-29(28,18-34)12-13-33-24-17-31-25(30)14-19(24)16-32-33/h14,16-18,20-23,35H,4-13,15H2,1-3H3/t20-,21+,22-,23-,26+,27-,28-,29-/m0/s1
• InChIKey: PJBRXXRCDCDWOG-BWISWHFNSA-N
• XLogP: 5.94
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.66
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (CID 166763033) is (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde.

What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@]2(C=O)CCn2ncc3cc(F)ncc32)C1.

What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

The InChIKey is PJBRXXRCDCDWOG-BWISWHFNSA-N. The full InChI is InChI=1S/C29H40FN3O2/c1-26(35)10-11-27(2)20(15-26)4-5-21-22(27)6-8-28(3)23(21)7-9-29(28,18-34)12-13-33-24-17-31-25(30)14-19(24)16-32-33/h14,16-18,20-23,35H,4-13,15H2,1-3H3/t20-,21+,22-,23-,26+,27-,28-,29-/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde?

(3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 481.66 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-1-yl)ethyl]-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 166763033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).