3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C31H46O6 — CID 91886679

About 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 91886679) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 91886679
• Molecular Formula: C31H46O6
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.33
• IUPAC Name: 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: COC1CC(OC2CCC3(C)C4CCC5(C)C(=C4CCC3(C)C2)CCC5C2=CC(=O)OC2)OC(C)C1O
• InChI: InChI=1S/C31H46O6/c1-18-28(33)25(34-5)15-27(36-18)37-20-8-13-31(4)24-10-12-30(3)22(19-14-26(32)35-17-19)6-7-23(30)21(24)9-11-29(31,2)16-20/h14,18,20,22,24-25,27-28,33H,6-13,15-17H2,1-5H3
• InChIKey: WLGCJEZVNLUSLH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 91886679) is 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is COC1CC(OC2CCC3(C)C4CCC5(C)C(=C4CCC3(C)C2)CCC5C2=CC(=O)OC2)OC(C)C1O.

What is the InChIKey of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is WLGCJEZVNLUSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-18-28(33)25(34-5)15-27(36-18)37-20-8-13-31(4)24-10-12-30(3)22(19-14-26(32)35-17-19)6-7-23(30)21(24)9-11-29(31,2)16-20/h14,18,20,22,24-25,27-28,33H,6-13,15-17H2,1-5H3.

What are the key properties of 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 514.70 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5,10,13-trimethyl-1,2,3,4,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 91886679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).