(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C28H44N2O2 — CID 129093068

About (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129093068) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 129093068
• Molecular Formula: C28H44N2O2
• Molecular Weight: 440.67 g/mol
• Exact Mass: 440.34
• IUPAC Name: (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: Cc1cnc(CC[C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cn1
• InChI: InChI=1S/C28H44N2O2/c1-18-16-30-20(17-29-18)9-14-28(4,32)25-8-7-23-22-6-5-19-15-21(31)10-12-26(19,2)24(22)11-13-27(23,25)3/h16-17,19,21-25,31-32H,5-15H2,1-4H3/t19?,21-,22-,23-,24-,25-,26-,27-,28+/m0/s1
• InChIKey: LCYCHGJXAFQHNK-ZSBUVMGOSA-N
• XLogP: 5.49
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 129093068) is (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1cnc(CC[C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)cn1.

What is the InChIKey of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is LCYCHGJXAFQHNK-ZSBUVMGOSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-18-16-30-20(17-29-18)9-14-28(4,32)25-8-7-23-22-6-5-19-15-21(31)10-12-26(19,2)24(22)11-13-27(23,25)3/h16-17,19,21-25,31-32H,5-15H2,1-4H3/t19?,21-,22-,23-,24-,25-,26-,27-,28+/m0/s1.

What are the key properties of (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 440.67 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 129093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).