3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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

C41H64O14 — CID 163058446

About 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 163058446) has the molecular formula C41H64O14 and a molecular weight of 780.95 g/mol. Its IUPAC name is 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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: 163058446
• Molecular Formula: C41H64O14
• Molecular Weight: 780.95 g/mol
• Exact Mass: 780.43
• IUPAC Name: 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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: CC1OC(OC2CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)C(O)CC54O)C3)OC(C)C2OC2CC(O)C(O)C(C)O2)CC(O)C1O
• InChI: InChI=1S/C41H64O14/c1-19-36(46)27(42)14-32(50-19)54-30-16-34(52-21(3)38(30)55-33-15-28(43)37(47)20(2)51-33)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(45)49-18-22)29(44)17-41(26,40)48/h12,19-21,23-30,32-38,42-44,46-48H,6-11,13-18H2,1-5H3
• InChIKey: VOZHMAAEBAYRLK-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 203.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.95
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 163058446) is 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 CC1OC(OC2CC(OC3CCC4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)C(O)CC54O)C3)OC(C)C2OC2CC(O)C(O)C(C)O2)CC(O)C1O.

What is the InChIKey of 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 VOZHMAAEBAYRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O14/c1-19-36(46)27(42)14-32(50-19)54-30-16-34(52-21(3)38(30)55-33-15-28(43)37(47)20(2)51-33)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(45)49-18-22)29(44)17-41(26,40)48/h12,19-21,23-30,32-38,42-44,46-48H,6-11,13-18H2,1-5H3.

What are the key properties of 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 780.95 g/mol, XLogP of 2.22, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,5-bis[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy-14,16-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 163058446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).