3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H42O5 — CID 11961826

About 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 11961826) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 11961826
• Molecular Formula: C29H42O5
• Molecular Weight: 470.65 g/mol
• Exact Mass: 470.30
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@@H]1C=CC[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O1
• InChI: InChI=1S/C29H42O5/c1-18-5-4-6-26(33-18)34-21-9-12-27(2)20(16-21)7-8-24-23(27)10-13-28(3)22(11-14-29(24,28)31)19-15-25(30)32-17-19/h4-5,15,18,20-24,26,31H,6-14,16-17H2,1-3H3/t18-,20-,21+,22-,23+,24-,26+,27+,28-,29+/m1/s1
• InChIKey: FEKFMSRTJINZSK-FCOBINHLSA-N
• XLogP: 5.32
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.65
LogP ≤ 5	5.32
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 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 11961826) is 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@@H]1C=CC[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O1.

What is the InChIKey of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is FEKFMSRTJINZSK-FCOBINHLSA-N. The full InChI is InChI=1S/C29H42O5/c1-18-5-4-6-26(33-18)34-21-9-12-27(2)20(16-21)7-8-24-23(27)10-13-28(3)22(11-14-29(24,28)31)19-15-25(30)32-17-19/h4-5,15,18,20-24,26,31H,6-14,16-17H2,1-3H3/t18-,20-,21+,22-,23+,24-,26+,27+,28-,29+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 470.65 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[[(2R,6R)-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 11961826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).