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

C29H44O8 — CID 44566913

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

3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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 44566913) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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: 44566913
• Molecular Formula: C29H44O8
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.30
• IUPAC Name: 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18-,19-,20+,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1
• InChIKey: TWYWVFKLDXGLSS-XOULAJMSSA-N
• XLogP: 2.46
• TPSA: 125.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 44566913) is 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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]1O[C@@H](O[C@@H]2C[C@H]3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)C[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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 TWYWVFKLDXGLSS-XOULAJMSSA-N. The full InChI is InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18-,19-,20+,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1.

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

3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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 520.66 g/mol, XLogP of 2.46, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-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 44566913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).