2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C28H44O8 — CID 85448014

About 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 85448014) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 85448014
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC(C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3C(O)CC12C)C(C)(C)O
• InChI: InChI=1S/C28H44O8/c1-13(24(2,3)33)22-23(36-22)27(6,34)20-7-8-28(35)15-10-16(29)14-9-17(30)18(31)11-25(14,4)21(15)19(32)12-26(20,28)5/h10,13-14,17-23,30-35H,7-9,11-12H2,1-6H3
• InChIKey: XBKREFDHEBPCKQ-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 150.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 85448014) is 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC(C1OC1C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3C(O)CC12C)C(C)(C)O.

What is the InChIKey of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is XBKREFDHEBPCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8/c1-13(24(2,3)33)22-23(36-22)27(6,34)20-7-8-28(35)15-10-16(29)14-9-17(30)18(31)11-25(14,4)21(15)19(32)12-26(20,28)5/h10,13-14,17-23,30-35H,7-9,11-12H2,1-6H3.

What are the key properties of 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 508.65 g/mol, XLogP of 1.09, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,11,14-tetrahydroxy-17-[1-hydroxy-1-[3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 85448014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).