3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

C29H42O9 — CID 162946243

About 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 162946243) has the molecular formula C29H42O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 162946243
• Molecular Formula: C29H42O9
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.28
• IUPAC Name: 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CC1OC(OC2CCC3(C)C(CCC4C3C(=O)CC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C29H42O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-19,22-26,32-35H,4-9,11-13H2,1-3H3
• InChIKey: JYILAZKZKDICSC-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 142.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 162946243) is 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The canonical SMILES for 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CC1OC(OC2CCC3(C)C(CCC4C3C(=O)CC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O.

What is the InChIKey of 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The InChIKey is JYILAZKZKDICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-19,22-26,32-35H,4-9,11-13H2,1-3H3.

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

3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 534.65 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[14-hydroxy-10,13-dimethyl-11-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 162946243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).