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

C30H42FN3O3 — CID 166762976

About (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (PubChem CID 166762976) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• PubChem CID: 166762976
• Molecular Formula: C30H42FN3O3
• Molecular Weight: 511.68 g/mol
• Exact Mass: 511.32
• IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
• SMILES: COC[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)CCn2cc3cc(F)ncc3n2)C1
• InChI: InChI=1S/C30H42FN3O3/c1-27-10-11-30(36,19-37-3)15-21(27)4-5-22-23(27)6-8-28(2)24(22)7-9-29(28,18-35)12-13-34-17-20-14-26(31)32-16-25(20)33-34/h14,16-18,21-24,36H,4-13,15,19H2,1-3H3/t21-,22+,23-,24-,27-,28-,29-,30+/m0/s1
• InChIKey: KQBFSNSENDCAHE-GVHPUJKDSA-N
• XLogP: 5.57
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde (CID 166762976) is (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is COC[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)CCn2cc3cc(F)ncc3n2)C1.

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

The InChIKey is KQBFSNSENDCAHE-GVHPUJKDSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-27-10-11-30(36,19-37-3)15-21(27)4-5-22-23(27)6-8-28(2)24(22)7-9-29(28,18-35)12-13-34-17-20-14-26(31)32-16-25(20)33-34/h14,16-18,21-24,36H,4-13,15,19H2,1-3H3/t21-,22+,23-,24-,27-,28-,29-,30+/m0/s1.

What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17R)-17-[2-(5-fluoropyrazolo[3,4-c]pyridin-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde has a molecular weight of 511.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-2-yl)ethyl]-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde is sourced from PubChem (CID 166762976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).