1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone

C29H41N3O3 — CID 122471601

About 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone

1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone (PubChem CID 122471601) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone.

Molecular Properties

• Compound Name: 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
• PubChem CID: 122471601
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
• SMILES: COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc5cccnc5n4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C29H41N3O3/c1-27(34)12-13-29(18-35-3)20(15-27)6-7-21-22-8-9-24(28(22,2)11-10-23(21)29)25(33)17-32-16-19-5-4-14-30-26(19)31-32/h4-5,14,16,20-24,34H,6-13,15,17-18H2,1-3H3/t20-,21-,22-,23-,24+,27+,28-,29+/m0/s1
• InChIKey: KISJIGRIAQWDAE-ADAKBSHOSA-N
• XLogP: 5.04
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The IUPAC name of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone (CID 122471601) is 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone.

What is the SMILES notation for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The canonical SMILES for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone is COC[C@]12CC[C@@](C)(O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Cn4cc5cccnc5n4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

The InChIKey is KISJIGRIAQWDAE-ADAKBSHOSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-27(34)12-13-29(18-35-3)20(15-27)6-7-21-22-8-9-24(28(22,2)11-10-23(21)29)25(33)17-32-16-19-5-4-14-30-26(19)31-32/h4-5,14,16,20-24,34H,6-13,15,17-18H2,1-3H3/t20-,21-,22-,23-,24+,27+,28-,29+/m0/s1.

What are the key properties of 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone?

1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone has a molecular weight of 479.67 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone is sourced from PubChem (CID 122471601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).