2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C33H59BO2 — CID 177481233

About 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177481233) has the molecular formula C33H59BO2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 177481233
• Molecular Formula: C33H59BO2
• Molecular Weight: 498.65 g/mol
• Exact Mass: 498.46
• IUPAC Name: 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(B5OC(C)(C)C(C)(C)O5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H59BO2/c1-22(2)11-10-12-23(3)27-15-16-28-26-14-13-24-21-25(34-35-30(4,5)31(6,7)36-34)17-19-32(24,8)29(26)18-20-33(27,28)9/h22-29H,10-21H2,1-9H3/t23-,24?,25?,26+,27-,28+,29+,32+,33-/m1/s1
• InChIKey: OQHYBIMVXCEJNQ-OHPMNADISA-N
• XLogP: 9.57
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.65
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177481233) is 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(B5OC(C)(C)C(C)(C)O5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is OQHYBIMVXCEJNQ-OHPMNADISA-N. The full InChI is InChI=1S/C33H59BO2/c1-22(2)11-10-12-23(3)27-15-16-28-26-14-13-24-21-25(34-35-30(4,5)31(6,7)36-34)17-19-32(24,8)29(26)18-20-33(27,28)9/h22-29H,10-21H2,1-9H3/t23-,24?,25?,26+,27-,28+,29+,32+,33-/m1/s1.

What are the key properties of 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 498.65 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177481233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).