1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C27H42O7 — CID 72782800

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

1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 72782800) has the molecular formula C27H42O7 and a molecular weight of 478.63 g/mol. Its IUPAC name is 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 72782800
• Molecular Formula: C27H42O7
• Molecular Weight: 478.63 g/mol
• Exact Mass: 478.29
• IUPAC Name: 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: CC(=O)C1CCC2(O)C3CC=C4CC(OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C27H42O7/c1-14(28)18-9-12-27(32)20-6-5-16-13-17(34-24-23(31)22(30)21(29)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h5,15,17-24,29-32H,6-13H2,1-4H3
• InChIKey: FQXKZRWLIJVZPF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 72782800) is 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

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

The canonical SMILES for 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1CCC2(O)C3CC=C4CC(OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC12C.

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

The InChIKey is FQXKZRWLIJVZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O7/c1-14(28)18-9-12-27(32)20-6-5-16-13-17(34-24-23(31)22(30)21(29)15(2)33-24)7-10-25(16,3)19(20)8-11-26(18,27)4/h5,15,17-24,29-32H,6-13H2,1-4H3.

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

1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 478.63 g/mol, XLogP of 2.48, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[14-hydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 72782800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).