3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

C33H52O9 — CID 162938682

About 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 162938682) has the molecular formula C33H52O9 and a molecular weight of 592.77 g/mol. Its IUPAC name is 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 162938682
• Molecular Formula: C33H52O9
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.36
• IUPAC Name: 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC(CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C)COC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C33H52O9/c1-17(16-41-31-30(40)29(39)28(38)26(15-34)42-31)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(35)9-11-32(19,3)22(21)10-12-33(23,27)4/h6,17-18,20-23,26-31,34-35,38-40H,5,7-16H2,1-4H3
• InChIKey: TWAAHTLNEYUURT-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	2.54
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 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one (CID 162938682) is 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one.

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

The canonical SMILES for 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is CC(CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C)COC1OC(CO)C(O)C(O)C1O.

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

The InChIKey is TWAAHTLNEYUURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O9/c1-17(16-41-31-30(40)29(39)28(38)26(15-34)42-31)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(35)9-11-32(19,3)22(21)10-12-33(23,27)4/h6,17-18,20-23,26-31,34-35,38-40H,5,7-16H2,1-4H3.

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

3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 592.77 g/mol, XLogP of 2.54, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 162938682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).