[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

C25H31BO3 — CID 127049550

IUPAC[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIInChI=1S/C25H31BO3/c1-24-13-11-21-20-10-8-19(26(28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27-29H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyKCONDDZHSCVPCU-WJGLBBAVSA-N
MW390.33 g/mol
LogP3.20
Rot. Bonds3

About [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid

[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (PubChem CID 127049550) has the molecular formula C25H31BO3 and a molecular weight of 390.33 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
PubChem CID127049550
Molecular FormulaC25H31BO3
Molecular Weight390.33 g/mol
Exact Mass390.24
IUPAC Name[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
SMILESC[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIInChI=1S/C25H31BO3/c1-24-13-11-21-20-10-8-19(26(28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27-29H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
InChIKeyKCONDDZHSCVPCU-WJGLBBAVSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The IUPAC name of [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid (CID 127049550) is [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The canonical SMILES for [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is C[C@]12CC[C@@H]3c4ccc(B(O)O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1.
What is the InChIKey of [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
The InChIKey is KCONDDZHSCVPCU-WJGLBBAVSA-N. The full InChI is InChI=1S/C25H31BO3/c1-24-13-11-21-20-10-8-19(26(28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27-29H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid?
[(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid has a molecular weight of 390.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-17-benzyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid is sourced from PubChem (CID 127049550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).