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

C30H42O9 — CID 163046007

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

5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 163046007) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 163046007
• Molecular Formula: C30H42O9
• Molecular Weight: 546.66 g/mol
• Exact Mass: 546.28
• IUPAC Name: 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: CC1OC(OC2C=C3CCC4(O)C(CCC5(C)C(c6ccc(=O)oc6)CCC54O)C3(C)CC2)C(O)C(O)C1O
• InChI: InChI=1S/C30H42O9/c1-16-23(32)24(33)25(34)26(38-16)39-19-7-10-27(2)18(14-19)6-12-29(35)21(27)9-11-28(3)20(8-13-30(28,29)36)17-4-5-22(31)37-15-17/h4-5,14-16,19-21,23-26,32-36H,6-13H2,1-3H3
• InChIKey: IOUCAHDIONSWJC-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 149.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.66
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 163046007) is 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

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

The canonical SMILES for 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is CC1OC(OC2C=C3CCC4(O)C(CCC5(C)C(c6ccc(=O)oc6)CCC54O)C3(C)CC2)C(O)C(O)C1O.

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

The InChIKey is IOUCAHDIONSWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O9/c1-16-23(32)24(33)25(34)26(38-16)39-19-7-10-27(2)18(14-19)6-12-29(35)21(27)9-11-28(3)20(8-13-30(28,29)36)17-4-5-22(31)37-15-17/h4-5,14-16,19-21,23-26,32-36H,6-13H2,1-3H3.

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

5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 546.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8,14-dihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 163046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).