Formiloxin

C₄₆H₆₄O₁₉ — CID 122173795

About Formiloxin

Formiloxin (PubChem CID 122173795) has the molecular formula C₄₆H₆₄O₁₉ and a molecular weight of 921.00 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-3-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-4,5-diformyloxy-6-methyloxan-2-yl]oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate.

Molecular Properties

• Compound Name: Formiloxin
• PubChem CID: 122173795
• Molecular Formula: C₄₆H₆₄O₁₉
• Molecular Weight: 921.00 g/mol
• Exact Mass: 920.40
• IUPAC Name: [(2R,3R,4S,6R)-3-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-4,5-diformyloxy-6-methyloxan-2-yl]oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate
• SMILES: C[C@@H]1O[C@H](O[C@H]2[C@@H](OC=O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC=O)C[C@]54O)C3)O[C@@H]2C)C[C@@H](OC=O)[C@H]1O[C@H]1C[C@H](OC=O)[C@H](OC=O)[C@@H](C)O1
• InChI: InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26+,28-,29+,30+,31-,32+,33+,34-,35+,37+,38+,39-,40+,41-,42-,43+,44+,45-,46+/m1/s1
• InChIKey: DOMHWKQEPDYUQX-QDMRMOHQSA-N
• XLogP: 3.12
• TPSA: 233.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.00
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Formiloxin?

The IUPAC name of Formiloxin (CID 122173795) is [(2R,3R,4S,6R)-3-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-4,5-diformyloxy-6-methyloxan-2-yl]oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-formyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate.

What is the SMILES notation for Formiloxin?

The canonical SMILES for Formiloxin is C[C@@H]1O[C@H](O[C@H]2[C@@H](OC=O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC=O)C[C@]54O)C3)O[C@@H]2C)C[C@@H](OC=O)[C@H]1O[C@H]1C[C@H](OC=O)[C@H](OC=O)[C@@H](C)O1.

What is the InChIKey of Formiloxin?

The InChIKey is DOMHWKQEPDYUQX-QDMRMOHQSA-N. The full InChI is InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26+,28-,29+,30+,31-,32+,33+,34-,35+,37+,38+,39-,40+,41-,42-,43+,44+,45-,46+/m1/s1.

What are the key properties of Formiloxin?

Formiloxin has a molecular weight of 921.00 g/mol, XLogP of 3.12, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Formiloxin is sourced from PubChem (CID 122173795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122173795 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1296 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.