[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid

C23H35BO10 — CID 70249773

About [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid (PubChem CID 70249773) has the molecular formula C23H35BO10 and a molecular weight of 482.34 g/mol. Its IUPAC name is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid.

Molecular Properties

• Compound Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid
• PubChem CID: 70249773
• Molecular Formula: C23H35BO10
• Molecular Weight: 482.34 g/mol
• Exact Mass: 482.23
• IUPAC Name: [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid
• SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(OB(O)O)CC[C@@H]2C1=CC(=O)OC1
• InChI: InChI=1S/C23H35BO10/c1-20-9-16(27)19-15(2-4-21(30)8-13(26)7-17(28)22(19,21)11-25)23(20,34-24(31)32)5-3-14(20)12-6-18(29)33-10-12/h6,13-17,19,25-28,30-32H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
• InChIKey: BMXINQUOZLXFNC-QOHCMMFCSA-N
• XLogP: -1.37
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	-1.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid?

The IUPAC name of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid (CID 70249773) is [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid.

What is the SMILES notation for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid?

The canonical SMILES for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid is C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(OB(O)O)CC[C@@H]2C1=CC(=O)OC1.

What is the InChIKey of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid?

The InChIKey is BMXINQUOZLXFNC-QOHCMMFCSA-N. The full InChI is InChI=1S/C23H35BO10/c1-20-9-16(27)19-15(2-4-21(30)8-13(26)7-17(28)22(19,21)11-25)23(20,34-24(31)32)5-3-14(20)12-6-18(29)33-10-12/h6,13-17,19,25-28,30-32H,2-5,7-11H2,1H3/t13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1.

What are the key properties of [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid?

[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid has a molecular weight of 482.34 g/mol, XLogP of -1.37, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,3,5,11-tetrahydroxy-10-(hydroxymethyl)-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]oxyboronic acid is sourced from PubChem (CID 70249773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).